(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol

C16H20O2 — CID 57277252

IUPAC(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol
SMILESC[C@]12CC=C(c3ccc(O)cc3)C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C16H20O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,8,13,15,17-18H,4,7,9-10H2,1H3/t13-,15-,16-/m0/s1
InChIKeyXBWTXUWSQSKTNB-BPUTZDHNSA-N
MW244.33 g/mol
LogP3.35
Rot. Bonds1

About (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol

(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol (PubChem CID 57277252) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol.

Molecular Properties

Compound Name(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol
PubChem CID57277252
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol
SMILESC[C@]12CC=C(c3ccc(O)cc3)C[C@@H]1CC[C@@H]2O
InChIInChI=1S/C16H20O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,8,13,15,17-18H,4,7,9-10H2,1H3/t13-,15-,16-/m0/s1
InChIKeyXBWTXUWSQSKTNB-BPUTZDHNSA-N
XLogP3.35
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol with MolForge

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Related Compounds

(1S)-7a-methyl-5-(7-propyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,2,3,3a,4,7-hexahydroinden-1-ol
CID 134267757
(1R,3aR,5R,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 70696259
(8R,9S,10S,13S,14S,17S)-3-cyclopenta-1,3-dien-1-yl-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 101097021
[(5S,8S,9R,10S,13S,14S,17S)-3-(4-methoxyphenyl)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11868960
ethane;17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;phenol
CID 142045760
8,13-dimethyl-7,12,14,15,16,17-hexahydro-6H-cyclopenta[a]phenanthrene-3,17-diol;propane
CID 142090114
(8R,13R,14R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 59912598
(1S,3aR,7aS)-5-(4-hydroxy-2-methylphenyl)-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-ol
CID 58388362
3-hydroxy-3a,6,6-trimethyl-1,2,3,4,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-7-one
CID 71450978
ethane;(8R,13R,14R,17R)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91490336
ethane;(13S,14S)-13-methyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-17-ol
CID 91128042
(1R,10S,11S,14S,15R,17R)-15-methyl-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-2(7),3,5-triene-5,14-diol
CID 11887731

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol?
The IUPAC name of (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol (CID 57277252) is (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol.
What is the SMILES notation for (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol?
The canonical SMILES for (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol is C[C@]12CC=C(c3ccc(O)cc3)C[C@@H]1CC[C@@H]2O.
What is the InChIKey of (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol?
The InChIKey is XBWTXUWSQSKTNB-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H20O2/c1-16-9-8-12(10-13(16)4-7-15(16)18)11-2-5-14(17)6-3-11/h2-3,5-6,8,13,15,17-18H,4,7,9-10H2,1H3/t13-,15-,16-/m0/s1.
What are the key properties of (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol?
(1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol has a molecular weight of 244.33 g/mol, XLogP of 3.35, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,7aS)-5-(4-hydroxyphenyl)-7a-methyl-1,2,3,3a,4,7-hexahydroinden-1-ol is sourced from PubChem (CID 57277252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).