[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol

C18H27NO2 — CID 57266090

IUPAC[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol
SMILESCOc1ccc(C[C@H]2CC[C@@H]3NC[C@@H](CO)C[C@H]3C2)cc1
InChIInChI=1S/C18H27NO2/c1-21-17-5-2-13(3-6-17)8-14-4-7-18-16(9-14)10-15(12-20)11-19-18/h2-3,5-6,14-16,18-20H,4,7-12H2,1H3/t14-,15+,16-,18+/m1/s1
InChIKeyFRQGCHAEYBOTGO-HPFXQQBRSA-N
MW289.42 g/mol
LogP2.62
Rot. Bonds4

About [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol

[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol (PubChem CID 57266090) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol
PubChem CID57266090
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol
SMILESCOc1ccc(C[C@H]2CC[C@@H]3NC[C@@H](CO)C[C@H]3C2)cc1
InChIInChI=1S/C18H27NO2/c1-21-17-5-2-13(3-6-17)8-14-4-7-18-16(9-14)10-15(12-20)11-19-18/h2-3,5-6,14-16,18-20H,4,7-12H2,1H3/t14-,15+,16-,18+/m1/s1
InChIKeyFRQGCHAEYBOTGO-HPFXQQBRSA-N
XLogP2.62
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol with MolForge

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Related Compounds

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2-[(4-methoxyphenyl)methyl]azetidine
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1-hydroxy-4-[(4-methoxyphenyl)methyl]piperidine
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CID 70104993
(3R,4aR,6R,8aR)-3-(hydroxymethyl)-6-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)-3,4,4a,5,6,7,8,8a-octahydroquinolin-2-one
CID 70104995
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(3S)-3-[(4-methoxyphenyl)methyl]pyrrolidin-1-ium
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5-[2-(4-methoxyphenyl)ethyl]-2-methylpiperidine
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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol?
The IUPAC name of [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol (CID 57266090) is [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol.
What is the SMILES notation for [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol?
The canonical SMILES for [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol is COc1ccc(C[C@H]2CC[C@@H]3NC[C@@H](CO)C[C@H]3C2)cc1.
What is the InChIKey of [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol?
The InChIKey is FRQGCHAEYBOTGO-HPFXQQBRSA-N. The full InChI is InChI=1S/C18H27NO2/c1-21-17-5-2-13(3-6-17)8-14-4-7-18-16(9-14)10-15(12-20)11-19-18/h2-3,5-6,14-16,18-20H,4,7-12H2,1H3/t14-,15+,16-,18+/m1/s1.
What are the key properties of [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol?
[(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol has a molecular weight of 289.42 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,6S,8aS)-6-[(4-methoxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]methanol is sourced from PubChem (CID 57266090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).