Mrv1652306031609242D          

 30 32  0  0  0  0            999 V2000
    3.2973   -1.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3983    0.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6653   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5415    0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0725   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6230   -0.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9095    1.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    5.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9773    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0273    4.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5648    3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0898    2.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    3.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2158    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9910    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838    0.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    1.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2648    3.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3273    3.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7898    5.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    4.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    3.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    2.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1343    2.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8523    4.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7398    3.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.4179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5023    1.7001    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 17  6  2  0  0  0  0
 17 16  1  0  0  0  0
 18  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19  8  2  0  0  0  0
 19 17  1  0  0  0  0
 20 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 27 11  1  0  0  0  0
 27 20  1  0  0  0  0
 28 12  1  0  0  0  0
 28 21  1  0  0  0  0
 29 18  1  0  0  0  0
 30 14  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM013233

> <DATABASE_NAME>
chemdb

> <SMILES>
OCCOC(=O)CC(CP1(=O)OC2=CC=CC=C2C2=CC=CC=C12)C(=O)OCCO

> <INCHI_IDENTIFIER>
InChI=1S/C21H23O8P/c22-9-11-27-20(24)13-15(21(25)28-12-10-23)14-30(26)19-8-4-2-6-17(19)16-5-1-3-7-18(16)29-30/h1-8,15,22-23H,9-14H2

> <INCHI_KEY>
MJOBQUIJUFKMPR-UHFFFAOYSA-N

> <FORMULA>
C21H23O8P

> <MOLECULAR_WEIGHT>
434.381

> <EXACT_MASS>
434.113054699

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.121486721032895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,4-bis(2-hydroxyethyl) 2-({9-oxo-8-oxa-9lambda5-phosphatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-9-yl}methyl)butanedioate

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.8797000000000007

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.39757406265429

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.795514071194027

> <JCHEM_PKA_STRONGEST_BASIC>
-2.75656830965384

> <JCHEM_POLAR_SURFACE_AREA>
119.36

> <JCHEM_REFRACTIVITY>
107.63029999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(2-hydroxyethyl) 2-({9-oxo-8-oxa-9lambda5-phosphatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-9-yl}methyl)butanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Butanedioic acid, 2-[(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]-, 1,4-bis(2-hydroxyethyl) ester

> <CAS>
63562-34-5

> <SYNONYMS>
bis(2-hydroxyethyl) (6H-dibenz[c,e][1,2]oxaphosphorin-6-ylmethyl)succinate P-oxide

$$$$