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

C25H32O4 — CID 57226147

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

2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid (PubChem CID 57226147) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
• PubChem CID: 57226147
• Molecular Formula: C25H32O4
• Molecular Weight: 396.53 g/mol
• Exact Mass: 396.23
• IUPAC Name: 2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid
• SMILES: O=C(O)c1ccccc1CCC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1
• InChI: InChI=1S/C25H32O4/c26-23(18-6-1-2-7-18)12-11-21-22-14-16(13-19(22)15-24(21)27)9-10-17-5-3-4-8-20(17)25(28)29/h3-5,8,11-13,18-19,21-24,26-27H,1-2,6-7,9-10,14-15H2,(H,28,29)/t19-,21-,22-,23+,24+/m0/s1
• InChIKey: USGMUYLRHGACFW-FXOREOJDSA-N
• XLogP: 4.37
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.53
LogP ≤ 5	4.37
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)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid?

The IUPAC name of 2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid (CID 57226147) is 2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid.

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

The canonical SMILES for 2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid is O=C(O)c1ccccc1CCC1=C[C@H]2C[C@@H](O)[C@@H](C=C[C@@H](O)C3CCCC3)[C@H]2C1.

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

The InChIKey is USGMUYLRHGACFW-FXOREOJDSA-N. The full InChI is InChI=1S/C25H32O4/c26-23(18-6-1-2-7-18)12-11-21-22-14-16(13-19(22)15-24(21)27)9-10-17-5-3-4-8-20(17)25(28)29/h3-5,8,11-13,18-19,21-24,26-27H,1-2,6-7,9-10,14-15H2,(H,28,29)/t19-,21-,22-,23+,24+/m0/s1.

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

2-[2-[(3aS,5R,6S,6aS)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid has a molecular weight of 396.53 g/mol, XLogP of 4.37, 7 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)-6-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-1,3a,4,5,6,6a-hexahydropentalen-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 57226147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).