[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C24H30O6 — CID 90896094

IUPAC[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCCCCC1(C=C[C@H]2[C@H](OC(=O)c3ccccc3)CC3OC(=O)C[C@@H]32)OCCO1
InChIInChI=1S/C24H30O6/c1-2-3-7-11-24(27-13-14-28-24)12-10-18-19-15-22(25)29-21(19)16-20(18)30-23(26)17-8-5-4-6-9-17/h4-6,8-10,12,18-21H,2-3,7,11,13-16H2,1H3/t18-,19-,20-,21?/m1/s1
InChIKeyLMMZIWAPVSTXLZ-YJUWBKPTSA-N
MW414.50 g/mol
LogP4.04
Rot. Bonds8

About [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 90896094) has the molecular formula C24H30O6 and a molecular weight of 414.50 g/mol. Its IUPAC name is [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID90896094
Molecular FormulaC24H30O6
Molecular Weight414.50 g/mol
Exact Mass414.20
IUPAC Name[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCCCCCC1(C=C[C@H]2[C@H](OC(=O)c3ccccc3)CC3OC(=O)C[C@@H]32)OCCO1
InChIInChI=1S/C24H30O6/c1-2-3-7-11-24(27-13-14-28-24)12-10-18-19-15-22(25)29-21(19)16-20(18)30-23(26)17-8-5-4-6-9-17/h4-6,8-10,12,18-21H,2-3,7,11,13-16H2,1H3/t18-,19-,20-,21?/m1/s1
InChIKeyLMMZIWAPVSTXLZ-YJUWBKPTSA-N
XLogP4.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(3aR,4R,5R,6aS)-4-[(E)-2-[2-[(4-fluorophenoxy)methyl]-1,3-dioxolan-2-yl]ethenyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22803355
[(3aR,4R,5R,6aR)-2-oxo-4-[(E)-3-oxooct-1-enyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 92977360
[(3aR,4R)-4-[(E)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59941496
[(3aR,4R,5R,6aS)-4-[(3S)-3-hydroxyoct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 56618537
[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672798
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxoprop-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88807731
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57322896
[(4R,5R)-2-oxo-4-(3-oxodec-1-enyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 57272674
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 71150829
[(3aR,4R,5R,6aS)-4-[(E)-4-methyl-3-oxo-4-(trifluoromethyl)oct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 18600725
[4-[(1E)-9-methyl-3-oxodeca-1,8-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672803
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 90896094) is [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.
What is the SMILES notation for [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CCCCCC1(C=C[C@H]2[C@H](OC(=O)c3ccccc3)CC3OC(=O)C[C@@H]32)OCCO1.
What is the InChIKey of [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is LMMZIWAPVSTXLZ-YJUWBKPTSA-N. The full InChI is InChI=1S/C24H30O6/c1-2-3-7-11-24(27-13-14-28-24)12-10-18-19-15-22(25)29-21(19)16-20(18)30-23(26)17-8-5-4-6-9-17/h4-6,8-10,12,18-21H,2-3,7,11,13-16H2,1H3/t18-,19-,20-,21?/m1/s1.
What are the key properties of [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 414.50 g/mol, XLogP of 4.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R)-2-oxo-4-[2-(2-pentyl-1,3-dioxolan-2-yl)ethenyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 90896094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).