(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

C18H24O3 — CID 118291934

IUPAC(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCOc1cccc([C@]23CCC(=O)[C@@H](C)[C@@H]2CCC[C@@H]3O)c1
InChIInChI=1S/C18H24O3/c1-12-15-7-4-8-17(20)18(15,10-9-16(12)19)13-5-3-6-14(11-13)21-2/h3,5-6,11-12,15,17,20H,4,7-10H2,1-2H3/t12-,15-,17-,18+/m0/s1
InChIKeyQSQZMIRGOITIDW-OYYDLILQSA-N
MW288.39 g/mol
LogP3.09
Rot. Bonds2

About (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (PubChem CID 118291934) has the molecular formula C18H24O3 and a molecular weight of 288.39 g/mol. Its IUPAC name is (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
PubChem CID118291934
Molecular FormulaC18H24O3
Molecular Weight288.39 g/mol
Exact Mass288.17
IUPAC Name(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
SMILESCOc1cccc([C@]23CCC(=O)[C@@H](C)[C@@H]2CCC[C@@H]3O)c1
InChIInChI=1S/C18H24O3/c1-12-15-7-4-8-17(20)18(15,10-9-16(12)19)13-5-3-6-14(11-13)21-2/h3,5-6,11-12,15,17,20H,4,7-10H2,1-2H3/t12-,15-,17-,18+/m0/s1
InChIKeyQSQZMIRGOITIDW-OYYDLILQSA-N
XLogP3.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one with MolForge

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Related Compounds

trans-(1R,2S)-1-(3-methoxyphenyl)-2-methylcyclopentan-1-ol
CID 124509188
2-(3-methoxyphenyl)-2-methylcyclopentan-1-one
CID 14565708
1-(3-methoxyphenyl)-3-methylcyclohexan-1-ol
CID 60794651
2-(3-methoxyphenyl)spiro[3.3]heptane-2-carboxylic acid
CID 65009647
(1S,10aS)-6-methoxy-1,4a-dimethyl-1,3,4,9,10,10a-hexahydrophenanthren-2-one
CID 58886884
cis-(1S,3R)-3-[[1-(3-methoxyphenyl)cyclopentanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676107
2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23345433
cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 70627225
1-(3-methoxyphenyl)-2-methylcyclopentan-1-amine
CID 79679338
2-(3-methoxyphenyl)-2-methylcyclohexan-1-one
CID 20571960
cis-(1R,2S)-1-(3-methoxyphenyl)-2-(methylamino)cyclopentan-1-ol
CID 57265905
(1R,2R,5R)-5-(3-methoxyphenyl)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol
CID 11074909

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The IUPAC name of (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one (CID 118291934) is (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is COc1cccc([C@]23CCC(=O)[C@@H](C)[C@@H]2CCC[C@@H]3O)c1.
What is the InChIKey of (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
The InChIKey is QSQZMIRGOITIDW-OYYDLILQSA-N. The full InChI is InChI=1S/C18H24O3/c1-12-15-7-4-8-17(20)18(15,10-9-16(12)19)13-5-3-6-14(11-13)21-2/h3,5-6,11-12,15,17,20H,4,7-10H2,1-2H3/t12-,15-,17-,18+/m0/s1.
What are the key properties of (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one?
(1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,5S,8aS)-5-hydroxy-4a-(3-methoxyphenyl)-1-methyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 118291934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).