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

C27H44O6 — CID 86332214

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

(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 86332214) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

• Compound Name: (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• PubChem CID: 86332214
• Molecular Formula: C27H44O6
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.31
• IUPAC Name: (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
• SMILES: CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[C@@H]1CCCCO1)O[C@@H]1CCCCO1
• InChI: InChI=1S/C27H44O6/c1-3-4-9-19(2)16-20(31-26-10-5-7-14-29-26)12-13-21-22-17-25(28)32-24(22)18-23(21)33-27-11-6-8-15-30-27/h12-13,19-24,26-27H,3-11,14-18H2,1-2H3/b13-12+/t19-,20+,21+,22+,23+,24-,26+,27+/m0/s1
• InChIKey: SPXMZDMVHVZZPR-IPZHNCLHSA-N
• XLogP: 5.53
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.64
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The IUPAC name of (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 86332214) is (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

What is the SMILES notation for (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The canonical SMILES for (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CCCC[C@H](C)C[C@@H](/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1O[C@@H]1CCCCO1)O[C@@H]1CCCCO1.

What is the InChIKey of (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

The InChIKey is SPXMZDMVHVZZPR-IPZHNCLHSA-N. The full InChI is InChI=1S/C27H44O6/c1-3-4-9-19(2)16-20(31-26-10-5-7-14-29-26)12-13-21-22-17-25(28)32-24(22)18-23(21)33-27-11-6-8-15-30-27/h12-13,19-24,26-27H,3-11,14-18H2,1-2H3/b13-12+/t19-,20+,21+,22+,23+,24-,26+,27+/m0/s1.

What are the key properties of (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?

(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 464.64 g/mol, XLogP of 5.53, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 86332214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).