(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

C25H40O7 — CID 118474353

About (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid

(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (PubChem CID 118474353) has the molecular formula C25H40O7 and a molecular weight of 452.59 g/mol. Its IUPAC name is (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

Molecular Properties

• Compound Name: (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
• PubChem CID: 118474353
• Molecular Formula: C25H40O7
• Molecular Weight: 452.59 g/mol
• Exact Mass: 452.28
• IUPAC Name: (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid
• SMILES: CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1OC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H40O7/c1-5-6-7-10-17(26)13-14-19-20-15-18(11-8-9-12-23(27)28)30-22(20)16-21(19)31-24(29)32-25(2,3)4/h11,13-14,17,19-22,26H,5-10,12,15-16H2,1-4H3,(H,27,28)/b14-13+,18-11-/t17-,19+,20+,21+,22-/m0/s1
• InChIKey: QQBIFOCEKUSRGS-JKURUDMPSA-N
• XLogP: 5.37
• TPSA: 102.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.59
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

The IUPAC name of (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid (CID 118474353) is (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid.

What is the SMILES notation for (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

The canonical SMILES for (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)O[C@H]2C[C@H]1OC(=O)OC(C)(C)C.

What is the InChIKey of (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

The InChIKey is QQBIFOCEKUSRGS-JKURUDMPSA-N. The full InChI is InChI=1S/C25H40O7/c1-5-6-7-10-17(26)13-14-19-20-15-18(11-8-9-12-23(27)28)30-22(20)16-21(19)31-24(29)32-25(2,3)4/h11,13-14,17,19-22,26H,5-10,12,15-16H2,1-4H3,(H,27,28)/b14-13+,18-11-/t17-,19+,20+,21+,22-/m0/s1.

What are the key properties of (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid?

(5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid has a molecular weight of 452.59 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]pentanoic acid is sourced from PubChem (CID 118474353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).