(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

C16H22O2 — CID 70696259

IUPAC(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESC[C@]12CC[C@@H](c3ccc(O)cc3)C[C@H]1CC[C@H]2O
InChIInChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15-,16+/m1/s1
InChIKeyCEOUGJNTPKXUFS-XOUADPBQSA-N
MW246.35 g/mol
LogP3.44
Rot. Bonds1

About (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (PubChem CID 70696259) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.

Molecular Properties

Compound Name(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
PubChem CID70696259
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESC[C@]12CC[C@@H](c3ccc(O)cc3)C[C@H]1CC[C@H]2O
InChIInChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15-,16+/m1/s1
InChIKeyCEOUGJNTPKXUFS-XOUADPBQSA-N
XLogP3.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 58388362
(1S,3aR,5S,7aS)-5-(3-fluoro-4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 58388363
5-(4-chlorophenyl)-2,2-dimethylcyclohexan-1-ol
CID 23373017
(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol
CID 57277252
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(1S,3aS,5S,7aR)-1-(hydroxymethyl)-5-(4-hydroxyphenyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11033131
1-[(8R,9S,10S,13S,14S,17S)-3-(3-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 56981985
4-(3-propan-2-ylcyclohexyl)phenol
CID 139438359
4-(3-cyclopentylcyclopentyl)phenol
CID 57025920
(5S,8R,9S,10S,13R,14S,17R)-3-(4-chlorophenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 162483817
(8S,10S,13R,17S)-10,13-dimethyl-17-octyl-3-phenyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 134866135
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The IUPAC name of (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (CID 70696259) is (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.
What is the SMILES notation for (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The canonical SMILES for (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is C[C@]12CC[C@@H](c3ccc(O)cc3)C[C@H]1CC[C@H]2O.
What is the InChIKey of (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The InChIKey is CEOUGJNTPKXUFS-XOUADPBQSA-N. The full InChI is InChI=1S/C16H22O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,12-13,15,17-18H,4,7-10H2,1H3/t12-,13-,15-,16+/m1/s1.
What are the key properties of (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol has a molecular weight of 246.35 g/mol, XLogP of 3.44, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is sourced from PubChem (CID 70696259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).