CAS 64190-52-9

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,3aR,4S,7aR)-1-[(2S)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

2.1.2 InChI

InChI=1S/C13H24O2/c1-9(8-14)10-5-6-11-12(15)4-3-7-13(10,11)2/h9-12,14-15H,3-8H2,1-2H3/t9-,10-,11+,12+,13-/m1/s1

2.1.3 InChI Key

FUBPRYXDIHQLGH-NAWOPXAZSA-N

2.1.4 Canonical SMILES

CC(CO)C1CCC2C1(CCCC2O)C

2.1.5 Isomeric SMILES

C[C@H](CO)[C@H]1CC[C@@H]2[C@@]1(CCC[C@@H]2O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 64190-52-9

2. (1r,3ar,4s,7ar)-1-[(1s)-2-hydroxy-1-methyl-ethyl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

3. (1r,3ar,4s,7ar)-1-[(2s)-1-hydroxypropan-2-yl]-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-4-ol

4. (1r,3ar,4s,7ar)-1-((s)-1-hydroxypropan-2-yl)-7a-methyloctahydro-1h-inden-4-ol

5. 1-(2-hydroxy-1-methyl-ethyl)-7a-methyl-octahydro-inden-4-ol

6. Schembl2678324

7. Chembl2063144

8. Fubpryxdihqlgh-nawopxazsa-n

9. Bcp10025

10. Cs-m0511

11. Mfcd00144484

12. Akos017343723

13. Ac-8893

14. Hy-75920

15. (1r,3ar,4s,7ar)-1-[(2s)-1-hydroxypropan-2-yl]-7a-methyl-octahydro-1h-inden-4-ol

16. (1r,3ar,4s,7ar)-octahydro-1-{(s)-1-hydroxypropane-2-yl}-7a-methyl-1h-indene-4-ol

17. 1r,3ar,4s,7ar)-1-((s)-1-hydroxypropan-2-yl)-7a-methyloctahydro-1h-inden-4-ol

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₂₄O₂
Molecular Weight	212.33 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	40.5
Heavy Atom Count	15
Formal Charge	0
Complexity	229
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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