7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid

C27H44O4 — CID 67769977

About 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid

7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid (PubChem CID 67769977) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid.

Molecular Properties

• Compound Name: 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid
• PubChem CID: 67769977
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid
• SMILES: CC(C)=CCCC(C)CCC=C(O)[C@H]1[C@@H]2CC(CCCCCCC(=O)O)=C[C@@H]2C[C@@H]1O
• InChI: InChI=1S/C27H44O4/c1-19(2)10-8-11-20(3)12-9-14-24(28)27-23-17-21(16-22(23)18-25(27)29)13-6-4-5-7-15-26(30)31/h10,14,16,20,22-23,25,27-29H,4-9,11-13,15,17-18H2,1-3H3,(H,30,31)/t20?,22-,23-,25+,27-/m1/s1
• InChIKey: PBVYFWCDMNPABJ-HDFNIYLOSA-N
• XLogP: 6.96
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid?

The IUPAC name of 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid (CID 67769977) is 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid.

What is the SMILES notation for 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid?

The canonical SMILES for 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid is CC(C)=CCCC(C)CCC=C(O)[C@H]1[C@@H]2CC(CCCCCCC(=O)O)=C[C@@H]2C[C@@H]1O.

What is the InChIKey of 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid?

The InChIKey is PBVYFWCDMNPABJ-HDFNIYLOSA-N. The full InChI is InChI=1S/C27H44O4/c1-19(2)10-8-11-20(3)12-9-14-24(28)27-23-17-21(16-22(23)18-25(27)29)13-6-4-5-7-15-26(30)31/h10,14,16,20,22-23,25,27-29H,4-9,11-13,15,17-18H2,1-3H3,(H,30,31)/t20?,22-,23-,25+,27-/m1/s1.

What are the key properties of 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid?

7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid has a molecular weight of 432.65 g/mol, XLogP of 6.96, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aR,5S,6S,6aR)-5-hydroxy-6-(1-hydroxy-5,9-dimethyldeca-1,8-dienyl)-1,3a,4,5,6,6a-hexahydropentalen-2-yl]heptanoic acid is sourced from PubChem (CID 67769977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).