Mrv1572004221605412D          

 19 21  0  0  1  0            999 V2000
    5.5018    1.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5672    1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1312   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7565    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7804   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1704    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9558   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9112    1.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6966    0.3610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7358    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    0.3867    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2620    1.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4608    0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012    1.8407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    1.0880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  1  0  0  0
 15  9  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  1  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM007650

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]12CCO[C@]1(C)CC[C@@]1([H])C(C)(C)CCC[C@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1

> <INCHI_KEY>
YPZUZOLGGMJZJO-LQKXBSAESA-N

> <FORMULA>
C16H28O

> <MOLECULAR_WEIGHT>
236.399

> <EXACT_MASS>
236.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
29.014880016115985

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.982399534666666

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.166462441799293

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
71.4007

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ambroxan

> <JCHEM_VEBER_RULE>
1

> <NAME>
1,5,5,9-TETRAMETHYL-13-OXATRICYCLO(8.3.0.0(4,9))TRIDECANE

> <CAS>
6790-58-5

> <SYNONYMS>
(-)-Ambroxide; (3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-dodecahydronaphtho[2,1-b]furan; Ambronide

$$$$