2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid

C22H26O6 — CID 18638381

IUPAC2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
SMILESO=C1CC[C@H](/C=C/CCOc2ccccc2)[C@H]1CC=C=CCC(O)(O)C(=O)O
InChIInChI=1S/C22H26O6/c23-20-14-13-17(9-6-8-16-28-18-10-3-1-4-11-18)19(20)12-5-2-7-15-22(26,27)21(24)25/h1,3-7,9-11,17,19,26-27H,8,12-16H2,(H,24,25)/b9-6+/t2?,17-,19+/m0/s1
InChIKeyLOGXQBGDQWDLMX-BDOOEIADSA-N
MW386.44 g/mol
LogP2.86
Rot. Bonds10

About 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid

2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid (PubChem CID 18638381) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid.

Molecular Properties

Compound Name2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
PubChem CID18638381
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid
SMILESO=C1CC[C@H](/C=C/CCOc2ccccc2)[C@H]1CC=C=CCC(O)(O)C(=O)O
InChIInChI=1S/C22H26O6/c23-20-14-13-17(9-6-8-16-28-18-10-3-1-4-11-18)19(20)12-5-2-7-15-22(26,27)21(24)25/h1,3-7,9-11,17,19,26-27H,8,12-16H2,(H,24,25)/b9-6+/t2?,17-,19+/m0/s1
InChIKeyLOGXQBGDQWDLMX-BDOOEIADSA-N
XLogP2.86
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid?
The IUPAC name of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid (CID 18638381) is 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid.
What is the SMILES notation for 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid?
The canonical SMILES for 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid is O=C1CC[C@H](/C=C/CCOc2ccccc2)[C@H]1CC=C=CCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid?
The InChIKey is LOGXQBGDQWDLMX-BDOOEIADSA-N. The full InChI is InChI=1S/C22H26O6/c23-20-14-13-17(9-6-8-16-28-18-10-3-1-4-11-18)19(20)12-5-2-7-15-22(26,27)21(24)25/h1,3-7,9-11,17,19,26-27H,8,12-16H2,(H,24,25)/b9-6+/t2?,17-,19+/m0/s1.
What are the key properties of 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid?
2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid has a molecular weight of 386.44 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxy-7-[(1R,5R)-2-oxo-5-[(E)-4-phenoxybut-1-enyl]cyclopentyl]hepta-4,5-dienoic acid is sourced from PubChem (CID 18638381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).