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

C32H30O5 — CID 156528169

IUPAC[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESCc1cccc([C@@H](C)C(=O)/C=C/[C@H]2C(OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]3OC(=O)C[C@@H]32)c1
InChIInChI=1S/C32H30O5/c1-20-7-6-10-25(17-20)21(2)28(33)16-15-26-27-18-31(34)36-30(27)19-29(26)37-32(35)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-17,21,26-27,29-30H,18-19H2,1-2H3/b16-15+/t21-,26-,27-,29?,30+/m1/s1
InChIKeyAGDBFDVJBUQZMN-VUPKFHGUSA-N
MW494.59 g/mol
LogP6.07
Rot. Bonds7

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

[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 156528169) has the molecular formula C32H30O5 and a molecular weight of 494.59 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID156528169
Molecular FormulaC32H30O5
Molecular Weight494.59 g/mol
Exact Mass494.21
IUPAC Name[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESCc1cccc([C@@H](C)C(=O)/C=C/[C@H]2C(OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]3OC(=O)C[C@@H]32)c1
InChIInChI=1S/C32H30O5/c1-20-7-6-10-25(17-20)21(2)28(33)16-15-26-27-18-31(34)36-30(27)19-29(26)37-32(35)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-17,21,26-27,29-30H,18-19H2,1-2H3/b16-15+/t21-,26-,27-,29?,30+/m1/s1
InChIKeyAGDBFDVJBUQZMN-VUPKFHGUSA-N
XLogP6.07
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 156528169) is [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-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,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is Cc1cccc([C@@H](C)C(=O)/C=C/[C@H]2C(OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]3OC(=O)C[C@@H]32)c1.
What is the InChIKey of [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is AGDBFDVJBUQZMN-VUPKFHGUSA-N. The full InChI is InChI=1S/C32H30O5/c1-20-7-6-10-25(17-20)21(2)28(33)16-15-26-27-18-31(34)36-30(27)19-29(26)37-32(35)24-13-11-23(12-14-24)22-8-4-3-5-9-22/h3-17,21,26-27,29-30H,18-19H2,1-2H3/b16-15+/t21-,26-,27-,29?,30+/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 494.59 g/mol, XLogP of 6.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 156528169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).