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

C28H38O4 — CID 57089135

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

2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid (PubChem CID 57089135) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid
• PubChem CID: 57089135
• Molecular Formula: C28H38O4
• Molecular Weight: 438.61 g/mol
• Exact Mass: 438.28
• IUPAC Name: 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid
• SMILES: O=C(O)c1ccccc1CCCCCC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1
• InChI: InChI=1S/C28H38O4/c29-26(21-11-4-5-12-21)15-14-24-25-17-19(16-22(25)18-27(24)30)8-2-1-3-9-20-10-6-7-13-23(20)28(31)32/h6-7,10,13-16,21-22,24-27,29-30H,1-5,8-9,11-12,17-18H2,(H,31,32)/t22-,24-,25-,26+,27+/m0/s1
• InChIKey: BOLPNSMFEFNXIN-JFZJWBCSSA-N
• XLogP: 5.54
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.61
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid?

The IUPAC name of 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid (CID 57089135) is 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid.

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

The canonical SMILES for 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid is O=C(O)c1ccccc1CCCCCC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1.

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

The InChIKey is BOLPNSMFEFNXIN-JFZJWBCSSA-N. The full InChI is InChI=1S/C28H38O4/c29-26(21-11-4-5-12-21)15-14-24-25-17-19(16-22(25)18-27(24)30)8-2-1-3-9-20-10-6-7-13-23(20)28(31)32/h6-7,10,13-16,21-22,24-27,29-30H,1-5,8-9,11-12,17-18H2,(H,31,32)/t22-,24-,25-,26+,27+/m0/s1.

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

2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid has a molecular weight of 438.61 g/mol, XLogP of 5.54, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentyl]benzoic acid is sourced from PubChem (CID 57089135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).