[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C27H28O6 — CID 76651178

IUPAC[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC(=O)OC(C=CC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21)CCc1ccccc1
InChIInChI=1S/C27H28O6/c1-18(28)31-21(13-12-19-8-4-2-5-9-19)14-15-22-23-16-26(29)32-25(23)17-24(22)33-27(30)20-10-6-3-7-11-20/h2-11,14-15,21-25H,12-13,16-17H2,1H3
InChIKeyLFBCNSRJTRMOHQ-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.28
Rot. Bonds8

About [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 76651178) has the molecular formula C27H28O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID76651178
Molecular FormulaC27H28O6
Molecular Weight448.52 g/mol
Exact Mass448.19
IUPAC Name[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC(=O)OC(C=CC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21)CCc1ccccc1
InChIInChI=1S/C27H28O6/c1-18(28)31-21(13-12-19-8-4-2-5-9-19)14-15-22-23-16-26(29)32-25(23)17-24(22)33-27(30)20-10-6-3-7-11-20/h2-11,14-15,21-25H,12-13,16-17H2,1H3
InChIKeyLFBCNSRJTRMOHQ-UHFFFAOYSA-N
XLogP4.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 76651178) is [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CC(=O)OC(C=CC1C(OC(=O)c2ccccc2)CC2OC(=O)CC21)CCc1ccccc1.
What is the InChIKey of [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is LFBCNSRJTRMOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O6/c1-18(28)31-21(13-12-19-8-4-2-5-9-19)14-15-22-23-16-26(29)32-25(23)17-24(22)33-27(30)20-10-6-3-7-11-20/h2-11,14-15,21-25H,12-13,16-17H2,1H3.
What are the key properties of [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 448.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 76651178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).