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Also known as: Chembl497392, Hu-308, Hu308, Ls-193061, Gtpl746, Bdbm50265621

Molecular Formula

C₂₇H₄₂O₃

Molecular Weight

414.6 g/mol

InChI Key

CFMRIVODIXTERW-FDFHNCONSA-N

1 2D Structure

Onternabez

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,4S,5R)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

2.1.2 InChI

InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21-,22+/m0/s1

2.1.3 InChI Key

CFMRIVODIXTERW-FDFHNCONSA-N

2.1.4 Canonical SMILES

CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)C2C=C(C3CC2C3(C)C)CO)OC

2.1.5 Isomeric SMILES

CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@H]2C=C([C@@H]3C[C@H]2C3(C)C)CO)OC

2.2 Synonyms

2.2.1 MeSH Synonyms

1. Bicyclo(3.1.1)hept-2-ene-2-methanol, 4-(4-(1,1-dimethylheptyl)-2,6-dimethoxyphenyl)-6,6-dimethyl-, (1r,4s,5r)-

2. Hu 308

3. Hu 433

4. Hu-308

5. Hu308

2.2.2 Depositor-Supplied Synonyms

1. Chembl497392

2. Hu-308

3. Hu308

4. Ls-193061

5. Gtpl746

6. Bdbm50265621

7. (1r,4s,5r)-4-(2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl)methanol

8. [(1r,2s,5r)-2-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-7,7-dimethyl-4-bicyclo[3.1.1]hept-3-enyl]methanol

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₂O₃
Molecular Weight	414.6 g/mol
XLogP3	7.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	10
Exact Mass	414.31339520 g/mol
Monoisotopic Mass	414.31339520 g/mol
Topological Polar Surface Area	38.7 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	579
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1