[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C24H28O5 — CID 70376284

IUPAC[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC1(C(=O)/C=C/[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C24H28O5/c1-24(12-6-3-7-13-24)21(25)11-10-17-18-14-22(26)28-20(18)15-19(17)29-23(27)16-8-4-2-5-9-16/h2,4-5,8-11,17-20H,3,6-7,12-15H2,1H3/b11-10+/t17-,18-,19-,20+/m1/s1
InChIKeyAGSNOWITIIOVTK-BDHOTLMUSA-N
MW396.48 g/mol
LogP4.26
Rot. Bonds5

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

[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 70376284) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID70376284
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC1(C(=O)/C=C/[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C24H28O5/c1-24(12-6-3-7-13-24)21(25)11-10-17-18-14-22(26)28-20(18)15-19(17)29-23(27)16-8-4-2-5-9-16/h2,4-5,8-11,17-20H,3,6-7,12-15H2,1H3/b11-10+/t17-,18-,19-,20+/m1/s1
InChIKeyAGSNOWITIIOVTK-BDHOTLMUSA-N
XLogP4.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 70376284) is [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CC1(C(=O)/C=C/[C@@H]2[C@H]3CC(=O)O[C@H]3C[C@H]2OC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is AGSNOWITIIOVTK-BDHOTLMUSA-N. The full InChI is InChI=1S/C24H28O5/c1-24(12-6-3-7-13-24)21(25)11-10-17-18-14-22(26)28-20(18)15-19(17)29-23(27)16-8-4-2-5-9-16/h2,4-5,8-11,17-20H,3,6-7,12-15H2,1H3/b11-10+/t17-,18-,19-,20+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 396.48 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(E)-3-(1-methylcyclohexyl)-3-oxoprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 70376284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).