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

C26H36O4 — CID 57169798

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

2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid (PubChem CID 57169798) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
• PubChem CID: 57169798
• Molecular Formula: C26H36O4
• Molecular Weight: 412.57 g/mol
• Exact Mass: 412.26
• IUPAC Name: 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
• SMILES: CCCC(C)C[C@H](O)C=C[C@H]1[C@H]2CC(CCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O
• InChI: InChI=1S/C26H36O4/c1-3-6-17(2)13-21(27)11-12-23-24-15-18(14-20(24)16-25(23)28)9-10-19-7-4-5-8-22(19)26(29)30/h4-5,7-8,11-12,14,17,20-21,23-25,27-28H,3,6,9-10,13,15-16H2,1-2H3,(H,29,30)/t17?,20-,21+,23-,24-,25+/m0/s1
• InChIKey: NTZGIJSNOWUJEE-QGIMVZGJSA-N
• XLogP: 5.00
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.57
LogP ≤ 5	5.00
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-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid?

The IUPAC name of 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid (CID 57169798) is 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid.

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

The canonical SMILES for 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid is CCCC(C)C[C@H](O)C=C[C@H]1[C@H]2CC(CCc3ccccc3C(=O)O)=C[C@H]2C[C@H]1O.

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

The InChIKey is NTZGIJSNOWUJEE-QGIMVZGJSA-N. The full InChI is InChI=1S/C26H36O4/c1-3-6-17(2)13-21(27)11-12-23-24-15-18(14-20(24)16-25(23)28)9-10-19-7-4-5-8-22(19)26(29)30/h4-5,7-8,11-12,14,17,20-21,23-25,27-28H,3,6,9-10,13,15-16H2,1-2H3,(H,29,30)/t17?,20-,21+,23-,24-,25+/m0/s1.

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

2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid has a molecular weight of 412.57 g/mol, XLogP of 5.00, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3aS,5R,6S,6aS)-5-hydroxy-6-[(3S)-3-hydroxy-5-methyloct-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 57169798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).