Mrv1652306031608102D          

 17 18  0  0  1  0            999 V2000
   -0.2549    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -0.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -1.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2971   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2549   -2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5692   -1.3349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5834    0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -0.7399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8148   -1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
  8 10  1  6  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  1  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
  5 14  1  1  0  0  0
  6 15  1  6  0  0  0
  7 16  1  6  0  0  0
  8 17  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM044394

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(C)O[C@@]([H])(OC)[C@]2([H])OC(C)(C)O[C@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C9H16O4/c1-5-6-7(8(10-4)11-5)13-9(2,3)12-6/h5-8H,1-4H3/t5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
RNHBZJGMAYMLBE-WCTZXXKLSA-N

> <FORMULA>
C9H16O4

> <MOLECULAR_WEIGHT>
188.223

> <EXACT_MASS>
188.104858995

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.717584626891643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,4R,6R,6aR)-4-methoxy-2,2,6-trimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxole

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
1.09025681

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.768342805858818

> <JCHEM_POLAR_SURFACE_AREA>
36.92

> <JCHEM_REFRACTIVITY>
45.37540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,6R,6aR)-4-methoxy-2,2,6-trimethyl-tetrahydrofuro[3,4-d][1,3]dioxole

> <JCHEM_VEBER_RULE>
1

> <NAME>
methyl 5-deoxy-2,3-O-isopropylidene-ß-D-ribofuranoside

> <CAS>
23202-81-5

$$$$