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Chemistry

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Also known as: Hydroabietyl alcohol, Dihydroabietyl alcohol, Abietyl alcohol, dihydro-, 26266-77-3, 6770b58n0v, Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanol

Molecular Formula

C₂₀H₃₄O

Molecular Weight

290.5 g/mol

InChI Key

FLMIYUXOBAUKJM-IUHBKHCYSA-N

FDA UNII

6770B58N0V

1 2D Structure

Arbitol E

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol

2.1.2 InChI

InChI=1S/C20H34O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12,14-15,17-18,21H,5-11,13H2,1-4H3/t15?,17-,18-,19-,20+/m0/s1

2.1.3 InChI Key

FLMIYUXOBAUKJM-IUHBKHCYSA-N

2.1.4 Canonical SMILES

CC(C)C1CCC2C(=C1)CCC3C2(CCCC3(C)CO)C

2.1.5 Isomeric SMILES

CC(C)C1CC[C@H]2C(=C1)CC[C@@H]3[C@@]2(CCC[C@@]3(C)CO)C

2.2 Other Identifiers

2.2.1 UNII

6770B58N0V

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Abitol

2. Dihydroabietyl Alcohol

2.3.2 Depositor-Supplied Synonyms

1. Hydroabietyl Alcohol

2. Dihydroabietyl Alcohol

3. Abietyl Alcohol, Dihydro-

4. 26266-77-3

5. 6770b58n0v

6. Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-1-phenanthrenemethanol

7. 1-phenanthrenemethanol, Dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-

8. [(1r,4ar,4bs,10ar)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,9,10,10a-decahydrophenanthren-1-yl]methanol

9. 1-phenanthrenemethanol, 1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1r,4ar,4bs,10ar)-

10. 1-phenanthrenemethanol,dodecahydro-1,4a-dimethyl-7-(1-methylethyl)-

11. Unii-6770b58n0v

12. Einecs 247-574-0

13. Dtxsid6051936

14. Hydroabietyl Alcohol [inci]

15. Q27264084

16. (1r-(1alpha,4abeta,4balpha,10aalpha))-dodecahydro-7-isopropyl-1,4a-dimethylphenanthren-1-methanol

17. [(1r,4ar,4bs,10ar)-1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodecahydrophenanthren-1-yl]methanol

2.4 Create Date

2007-12-05

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₃₄O
Molecular Weight	290.5 g/mol
XLogP3	5.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	2
Exact Mass	290.260965704 g/mol
Monoisotopic Mass	290.260965704 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	424
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1