2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid

C27H38O4 — CID 22862289

About 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid

2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid (PubChem CID 22862289) has the molecular formula C27H38O4 and a molecular weight of 426.60 g/mol. Its IUPAC name is 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
• PubChem CID: 22862289
• Molecular Formula: C27H38O4
• Molecular Weight: 426.60 g/mol
• Exact Mass: 426.28
• IUPAC Name: 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid
• SMILES: CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H]2CC(CCCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C27H38O4/c1-3-4-14-27(2,31)15-8-13-23-24-17-19(16-21(24)18-25(23)28)9-7-11-20-10-5-6-12-22(20)26(29)30/h5-6,8,10,12-13,16,21,23-25,28,31H,3-4,7,9,11,14-15,17-18H2,1-2H3,(H,29,30)/b13-8+/t21-,23-,24-,25+,27+/m0/s1
• InChIKey: DUQYADHNDDOPEP-QSMXXAEPSA-N
• XLogP: 5.54
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.60
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?

The IUPAC name of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid (CID 22862289) is 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid.

What is the SMILES notation for 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?

The canonical SMILES for 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid is CCCC[C@@](C)(O)C/C=C/[C@H]1[C@H]2CC(CCCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O.

What is the InChIKey of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?

The InChIKey is DUQYADHNDDOPEP-QSMXXAEPSA-N. The full InChI is InChI=1S/C27H38O4/c1-3-4-14-27(2,31)15-8-13-23-24-17-19(16-21(24)18-25(23)28)9-7-11-20-10-5-6-12-22(20)26(29)30/h5-6,8,10,12-13,16,21,23-25,28,31H,3-4,7,9,11,14-15,17-18H2,1-2H3,(H,29,30)/b13-8+/t21-,23-,24-,25+,27+/m0/s1.

What are the key properties of 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid?

2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid has a molecular weight of 426.60 g/mol, XLogP of 5.54, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(E,4R)-4-hydroxy-4-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]propyl]benzoic acid is sourced from PubChem (CID 22862289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).