Mrv0541 12031202332D          

 13 14  0  0  0  0            999 V2000
   -2.7696   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -0.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4841   -1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.3933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -0.6482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0552   -1.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2706   -1.7282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7857   -1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1986   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    0.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552   -2.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0156   -2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  1  0  0  0
  7 12  1  1  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM005392

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12OC[C@@H](C)[C@]1([H])CCC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7-3-4-9-8(2)6-11-10(9)5-7/h5,8-10H,3-4,6H2,1-2H3/t8-,9+,10+/m1/s1

> <INCHI_KEY>
KBPPPUZMFQKLNP-UTLUCORTSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.267393654134906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
2.2175798113333327

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.175936260922022

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
46.482899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran

> <JCHEM_VEBER_RULE>
1

> <NAME>
3,6-DIMETHYL-2,3,3A,4,5,7A-HEXAHYDROBENZOFURAN

> <CAS>
70786-44-6

> <SYNONYMS>
Anethofuran; Dill ether

$$$$