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

C23H28O5 — CID 12070863

IUPAC[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/[C@@H](O)C3CCCCC3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C23H28O5/c24-19(15-7-3-1-4-8-15)12-11-17-18-13-22(25)27-21(18)14-20(17)28-23(26)16-9-5-2-6-10-16/h2,5-6,9-12,15,17-21,24H,1,3-4,7-8,13-14H2/b12-11+/t17-,18-,19-,20-,21+/m1/s1
InChIKeyQCJYRKUJPBCFRJ-VCGAFJJDSA-N
MW384.47 g/mol
LogP3.66
Rot. Bonds5

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

[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 12070863) has the molecular formula C23H28O5 and a molecular weight of 384.47 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-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,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID12070863
Molecular FormulaC23H28O5
Molecular Weight384.47 g/mol
Exact Mass384.19
IUPAC Name[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESO=C1C[C@@H]2[C@@H](/C=C/[C@@H](O)C3CCCCC3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1
InChIInChI=1S/C23H28O5/c24-19(15-7-3-1-4-8-15)12-11-17-18-13-22(25)27-21(18)14-20(17)28-23(26)16-9-5-2-6-10-16/h2,5-6,9-12,15,17-21,24H,1,3-4,7-8,13-14H2/b12-11+/t17-,18-,19-,20-,21+/m1/s1
InChIKeyQCJYRKUJPBCFRJ-VCGAFJJDSA-N
XLogP3.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

[(3aS,4S,5S)-4-[(3R)-3-(1-fluorocyclohexyl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 57210301
[(5R)-4-(3-hydroxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 91592167
[(5R,6aS)-4-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288527
[(3aR,4R,5R,6aS)-4-[(E,3S)-5-cyclohexyl-3-hydroxypent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 22899317
[(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
[(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
[(4R,5R)-4-[(1E,3S,6Z)-7-chloro-3-hydroxyocta-1,6-dienyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 88699255
[(3aR,4R,5R,6aS)-4-[(3R)-3-(1-benzothiophen-2-yl)-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 67000567
[(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
[4-[(E)-4-methyl-3-oxooct-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672798
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-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,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 12070863) is [(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-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,3S)-3-cyclohexyl-3-hydroxyprop-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,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is O=C1C[C@@H]2[C@@H](/C=C/[C@@H](O)C3CCCCC3)[C@H](OC(=O)c3ccccc3)C[C@@H]2O1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is QCJYRKUJPBCFRJ-VCGAFJJDSA-N. The full InChI is InChI=1S/C23H28O5/c24-19(15-7-3-1-4-8-15)12-11-17-18-13-22(25)27-21(18)14-20(17)28-23(26)16-9-5-2-6-10-16/h2,5-6,9-12,15,17-21,24H,1,3-4,7-8,13-14H2/b12-11+/t17-,18-,19-,20-,21+/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 384.47 g/mol, XLogP of 3.66, 5 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-cyclohexyl-3-hydroxyprop-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 12070863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).