Mrv0541 05061304582D          

 28 30  0  0  0  0            999 V2000
    4.5740   -0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5443    0.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0274    3.6640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8875    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4342    2.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3748    4.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3452   -0.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2562    2.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036    3.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2604    1.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4045    3.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0613    1.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316    2.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6587    2.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0062    2.6732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5740    4.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9765    3.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2901    0.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2308    2.8713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  2  0  0  0  0
  8  6  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13  9  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  2  0  0  0  0
 22 18  2  0  0  0  0
 22 19  1  0  0  0  0
 23  7  1  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  2  0  0  0  0
 25 12  2  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023648

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)CC1CC2(CCC(C=C2)C(C)C)OC2=C(C=O)C(O)=C(C=O)C(O)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-13(2)9-16-10-23(7-5-15(6-8-23)14(3)4)28-22-18(12-25)20(26)17(11-24)21(27)19(16)22/h5,7,11-16,26-27H,6,8-10H2,1-4H3

> <INCHI_KEY>
IGHWKBGONDMTMG-UHFFFAOYSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.4813

> <EXACT_MASS>
386.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46521387996367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,7-dihydroxy-4-(2-methylpropyl)-4'-(propan-2-yl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
7.066713196666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.38763857641142

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.888775108237137

> <JCHEM_PKA_STRONGEST_BASIC>
-4.966359119728879

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
111.42539999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-4'-isopropyl-4-(2-methylpropyl)-3,4-dihydrospiro[1-benzopyran-2,1'-cyclohexan]-2'-ene-6,8-dicarbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
Euglobal IIb

> <CAS>
77794-61-7

$$$$