(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one

C23H32O4 — CID 11199606

IUPAC(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one
SMILESCOc1ccc(CO[C@H]2CCC[C@@]3(O)[C@@H]4C(=O)CC[C@]4(C)CC[C@@]23C)cc1
InChIInChI=1S/C23H32O4/c1-21-12-10-18(24)20(21)23(25)11-4-5-19(22(23,2)14-13-21)27-15-16-6-8-17(26-3)9-7-16/h6-9,19-20,25H,4-5,10-15H2,1-3H3/t19-,20+,21+,22-,23+/m0/s1
InChIKeyYDLSTQOBVYZEAY-BVAFDOMYSA-N
MW372.51 g/mol
LogP4.28
Rot. Bonds4

About (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one

(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one (PubChem CID 11199606) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one.

Molecular Properties

Compound Name(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one
PubChem CID11199606
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Name(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one
SMILESCOc1ccc(CO[C@H]2CCC[C@@]3(O)[C@@H]4C(=O)CC[C@]4(C)CC[C@@]23C)cc1
InChIInChI=1S/C23H32O4/c1-21-12-10-18(24)20(21)23(25)11-4-5-19(22(23,2)14-13-21)27-15-16-6-8-17(26-3)9-7-16/h6-9,19-20,25H,4-5,10-15H2,1-3H3/t19-,20+,21+,22-,23+/m0/s1
InChIKeyYDLSTQOBVYZEAY-BVAFDOMYSA-N
XLogP4.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one with MolForge

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Related Compounds

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CID 66367851
2-[(4-methoxyphenyl)methoxy]cyclohexan-1-one
CID 11149013
1-[(4-methoxyphenyl)methoxy]spiro[3.6]decan-3-one
CID 66367641
6-[(4-methoxyphenyl)methoxy]-7,7-dimethylcyclohept-3-en-1-ol
CID 162420333
1-[(1R,2S)-2-[(4-methoxyphenyl)methoxy]-1-methylcyclohexyl]-4-methylpent-3-en-1-ol
CID 53341855
1-[(3-bromo-2-ethyl-2-methylcyclobutyl)oxymethyl]-4-methoxybenzene
CID 66345113
2-[(4-methoxyphenyl)methyl]cyclopentan-1-one
CID 11790327
3-chloro-1-[(4-methoxyphenyl)methoxy]spiro[3.5]nonane
CID 66344469
trans-(1R,2R)-2-[(4-methoxyphenyl)methoxy]cycloheptan-1-ol
CID 16720719
[(1R,2R)-2-methoxy-2-methylcyclopentyl]oxymethylbenzene
CID 101022105
5-hydroxy-4-[(4-methoxyphenyl)methoxy]-2,6,6-trimethylcyclohept-2-en-1-one
CID 22922331
3-[(4-methoxyphenyl)methoxy]-N-methylspiro[3.4]octan-1-amine
CID 66359025

Frequently Asked Questions

What is the IUPAC name of (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one?
The IUPAC name of (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one (CID 11199606) is (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one.
What is the SMILES notation for (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one?
The canonical SMILES for (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one is COc1ccc(CO[C@H]2CCC[C@@]3(O)[C@@H]4C(=O)CC[C@]4(C)CC[C@@]23C)cc1.
What is the InChIKey of (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one?
The InChIKey is YDLSTQOBVYZEAY-BVAFDOMYSA-N. The full InChI is InChI=1S/C23H32O4/c1-21-12-10-18(24)20(21)23(25)11-4-5-19(22(23,2)14-13-21)27-15-16-6-8-17(26-3)9-7-16/h6-9,19-20,25H,4-5,10-15H2,1-3H3/t19-,20+,21+,22-,23+/m0/s1.
What are the key properties of (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one?
(3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one has a molecular weight of 372.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5aS,6S,9aR,9bR)-9a-hydroxy-6-[(4-methoxyphenyl)methoxy]-3a,5a-dimethyl-3,4,5,6,7,8,9,9b-octahydro-2H-cyclopenta[a]naphthalen-1-one is sourced from PubChem (CID 11199606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).