5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid

C24H32O6 — CID 68751402

IUPAC5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid
SMILESO=C(O)CCCCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C24H32O6/c25-18(16-29-19-7-2-1-3-8-19)11-13-20-21-12-10-17(6-4-5-9-24(27)28)15-30-23(21)14-22(20)26/h1-3,7-8,10-11,13,18,20-23,25-26H,4-6,9,12,14-16H2,(H,27,28)/b13-11+/t18-,20-,21-,22-,23+/m1/s1
InChIKeyGFDQGLQBMQZFJT-MCWCYXQTSA-N
MW416.51 g/mol
LogP3.34
Rot. Bonds10

About 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid

5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid (PubChem CID 68751402) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid
PubChem CID68751402
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid
SMILESO=C(O)CCCCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1
InChIInChI=1S/C24H32O6/c25-18(16-29-19-7-2-1-3-8-19)11-13-20-21-12-10-17(6-4-5-9-24(27)28)15-30-23(21)14-22(20)26/h1-3,7-8,10-11,13,18,20-23,25-26H,4-6,9,12,14-16H2,(H,27,28)/b13-11+/t18-,20-,21-,22-,23+/m1/s1
InChIKeyGFDQGLQBMQZFJT-MCWCYXQTSA-N
XLogP3.34
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid?
The IUPAC name of 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid (CID 68751402) is 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid?
The canonical SMILES for 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid is O=C(O)CCCCC1=CC[C@@H]2[C@@H](/C=C/[C@@H](O)COc3ccccc3)[C@H](O)C[C@@H]2OC1.
What is the InChIKey of 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid?
The InChIKey is GFDQGLQBMQZFJT-MCWCYXQTSA-N. The full InChI is InChI=1S/C24H32O6/c25-18(16-29-19-7-2-1-3-8-19)11-13-20-21-12-10-17(6-4-5-9-24(27)28)15-30-23(21)14-22(20)26/h1-3,7-8,10-11,13,18,20-23,25-26H,4-6,9,12,14-16H2,(H,27,28)/b13-11+/t18-,20-,21-,22-,23+/m1/s1.
What are the key properties of 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid?
5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid has a molecular weight of 416.51 g/mol, XLogP of 3.34, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5aR,6R,7R,8aS)-7-hydroxy-6-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5,5a,6,7,8,8a-hexahydro-2H-cyclopenta[b]oxepin-3-yl]pentanoic acid is sourced from PubChem (CID 68751402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).