(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one

C26H36O3 — CID 11486292

IUPAC(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one
SMILESCOc1ccc(COC[C@@H](C)C2=C3[C@H]4CCCC(=O)[C@]4(C)CC[C@@]3(C)CC2)cc1
InChIInChI=1S/C26H36O3/c1-18(16-29-17-19-8-10-20(28-4)11-9-19)21-12-13-25(2)14-15-26(3)22(24(21)25)6-5-7-23(26)27/h8-11,18,22H,5-7,12-17H2,1-4H3/t18-,22-,25-,26-/m1/s1
InChIKeyLKJMHUXAXVFFSJ-SAHUUAETSA-N
MW396.57 g/mol
LogP6.11
Rot. Bonds6

About (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one

(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one (PubChem CID 11486292) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one.

Molecular Properties

Compound Name(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one
PubChem CID11486292
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one
SMILESCOc1ccc(COC[C@@H](C)C2=C3[C@H]4CCCC(=O)[C@]4(C)CC[C@@]3(C)CC2)cc1
InChIInChI=1S/C26H36O3/c1-18(16-29-17-19-8-10-20(28-4)11-9-19)21-12-13-25(2)14-15-26(3)22(24(21)25)6-5-7-23(26)27/h8-11,18,22H,5-7,12-17H2,1-4H3/t18-,22-,25-,26-/m1/s1
InChIKeyLKJMHUXAXVFFSJ-SAHUUAETSA-N
XLogP6.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one?
The IUPAC name of (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one (CID 11486292) is (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one.
What is the SMILES notation for (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one?
The canonical SMILES for (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one is COc1ccc(COC[C@@H](C)C2=C3[C@H]4CCCC(=O)[C@]4(C)CC[C@@]3(C)CC2)cc1.
What is the InChIKey of (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one?
The InChIKey is LKJMHUXAXVFFSJ-SAHUUAETSA-N. The full InChI is InChI=1S/C26H36O3/c1-18(16-29-17-19-8-10-20(28-4)11-9-19)21-12-13-25(2)14-15-26(3)22(24(21)25)6-5-7-23(26)27/h8-11,18,22H,5-7,12-17H2,1-4H3/t18-,22-,25-,26-/m1/s1.
What are the key properties of (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one?
(3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one has a molecular weight of 396.57 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9aR)-1-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3a,5a-dimethyl-2,3,4,5,7,8,9,9a-octahydrocyclopenta[a]naphthalen-6-one is sourced from PubChem (CID 11486292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).