(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C40H52O4 — CID 158105162

IUPAC(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)CCc1ccccc1.C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)CCc1ccccc1
InChIInChI=1S/2C20H26O2/c2*1-14(8-10-16-6-4-3-5-7-16)9-11-17-15(2)12-19-18(17)13-20(21)22-19/h2*3-7,9,11,14-15,17-19H,8,10,12-13H2,1-2H3/b2*11-9+/t14?,15-,17+,18-,19+;14-,15+,17-,18+,19-/m10/s1
InChIKeyFPSXLIDTJJQKPN-TYXFQOBGSA-N
MW596.85 g/mol
LogP8.80
Rot. Bonds10

About (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 158105162) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID158105162
Molecular FormulaC40H52O4
Molecular Weight596.85 g/mol
Exact Mass596.39
IUPAC Name(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)CCc1ccccc1.C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)CCc1ccccc1
InChIInChI=1S/2C20H26O2/c2*1-14(8-10-16-6-4-3-5-7-16)9-11-17-15(2)12-19-18(17)13-20(21)22-19/h2*3-7,9,11,14-15,17-19H,8,10,12-13H2,1-2H3/b2*11-9+/t14?,15-,17+,18-,19+;14-,15+,17-,18+,19-/m10/s1
InChIKeyFPSXLIDTJJQKPN-TYXFQOBGSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 158105162) is (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC(/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)CCc1ccccc1.C[C@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1C)CCc1ccccc1.
What is the InChIKey of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is FPSXLIDTJJQKPN-TYXFQOBGSA-N. The full InChI is InChI=1S/2C20H26O2/c2*1-14(8-10-16-6-4-3-5-7-16)9-11-17-15(2)12-19-18(17)13-20(21)22-19/h2*3-7,9,11,14-15,17-19H,8,10,12-13H2,1-2H3/b2*11-9+/t14?,15-,17+,18-,19+;14-,15+,17-,18+,19-/m10/s1.
What are the key properties of (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 596.85 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,6aS)-5-methyl-4-[(E,3S)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one;(3aR,4R,5R,6aS)-5-methyl-4-[(E)-3-methyl-5-phenylpent-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 158105162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).