[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C28H32O5 — CID 6577156

IUPAC[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,22-26,29H,2-3,5,10,17-18H2,1H3/b16-15+/t22-,23+,24+,25+,26-/m0/s1
InChIKeyVUHYYFILFMCYQI-QCRMGOLMSA-N
MW448.56 g/mol
LogP5.33
Rot. Bonds9

About [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 6577156) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID6577156
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESCCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H32O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,22-26,29H,2-3,5,10,17-18H2,1H3/b16-15+/t22-,23+,24+,25+,26-/m0/s1
InChIKeyVUHYYFILFMCYQI-QCRMGOLMSA-N
XLogP5.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.33
H-Bond Donors ≤ 51
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 [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 6577156) is [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is CCCCC[C@H](O)/C=C/[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is VUHYYFILFMCYQI-QCRMGOLMSA-N. The full InChI is InChI=1S/C28H32O5/c1-2-3-5-10-22(29)15-16-23-24-17-27(30)32-26(24)18-25(23)33-28(31)21-13-11-20(12-14-21)19-8-6-4-7-9-19/h4,6-9,11-16,22-26,29H,2-3,5,10,17-18H2,1H3/b16-15+/t22-,23+,24+,25+,26-/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 448.56 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 6577156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).