(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

C17H24O2 — CID 58388362

IUPAC(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESCc1cc(O)ccc1C1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1
InChIInChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12?,13-,16+,17+/m1/s1
InChIKeyZTEAIIVUHZBCFL-WHICFHTQSA-N
MW260.38 g/mol
LogP3.75
Rot. Bonds1

About (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol

(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (PubChem CID 58388362) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
PubChem CID58388362
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
SMILESCc1cc(O)ccc1C1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1
InChIInChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12?,13-,16+,17+/m1/s1
InChIKeyZTEAIIVUHZBCFL-WHICFHTQSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 70696259
(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
13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 622994
(8R,9S,13S,14S,17S)-6-(4-hydroxy-3,5-dimethylphenyl)-13-methyl-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-3,17-diol
CID 15291472
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
6-(4-hydroxy-2-methylphenyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 68731128
3-methyl-4-(1-methylpyrrolidin-3-yl)phenol
CID 156814350
(1S,3aR,3bR,9bR,11aS)-11a-methyl-2,3,3a,3b,5,9b,10,11-octahydro-1H-indeno[4,5-c]isochromene-1,7-diol
CID 22091181
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The IUPAC name of (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol (CID 58388362) is (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol.
What is the SMILES notation for (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The canonical SMILES for (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is Cc1cc(O)ccc1C1CC[C@@]2(C)[C@H](CC[C@@H]2O)C1.
What is the InChIKey of (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
The InChIKey is ZTEAIIVUHZBCFL-WHICFHTQSA-N. The full InChI is InChI=1S/C17H24O2/c1-11-9-14(18)4-5-15(11)12-7-8-17(2)13(10-12)3-6-16(17)19/h4-5,9,12-13,16,18-19H,3,6-8,10H2,1-2H3/t12?,13-,16+,17+/m1/s1.
What are the key properties of (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol?
(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol has a molecular weight of 260.38 g/mol, XLogP of 3.75, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol is sourced from PubChem (CID 58388362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).