[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

C27H30O6 — CID 68802458

IUPAC[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC(=O)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H30O6/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/h2-11,21-25H,12-17H2,1H3/t21-,22+,23+,24+,25-/m0/s1
InChIKeyJLWAYAPNHYUWGB-ZLFMQQKDSA-N
MW450.53 g/mol
LogP4.51
Rot. Bonds9

About [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate

[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (PubChem CID 68802458) has the molecular formula C27H30O6 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
PubChem CID68802458
Molecular FormulaC27H30O6
Molecular Weight450.53 g/mol
Exact Mass450.20
IUPAC Name[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
SMILESCC(=O)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H30O6/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/h2-11,21-25H,12-17H2,1H3/t21-,22+,23+,24+,25-/m0/s1
InChIKeyJLWAYAPNHYUWGB-ZLFMQQKDSA-N
XLogP4.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate with MolForge

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Related Compounds

[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
[4-(3-acetyloxy-5-phenylpent-1-enyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 76651178
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3aS,4R,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
[(4R)-4-(4-methyl-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 59963427
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(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
[(5R,6aS)-2-oxo-4-[(2R)-1-(2-phenylethylamino)propan-2-yl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 143288537
[(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
[4-(4,4-difluoro-3-oxooctyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20672793

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate (CID 68802458) is [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-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-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is CC(=O)O[C@@H](CCc1ccccc1)CC[C@@H]1[C@H]2CC(=O)O[C@H]2C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
The InChIKey is JLWAYAPNHYUWGB-ZLFMQQKDSA-N. The full InChI is InChI=1S/C27H30O6/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/h2-11,21-25H,12-17H2,1H3/t21-,22+,23+,24+,25-/m0/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate?
[(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate has a molecular weight of 450.53 g/mol, XLogP of 4.51, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[(3R)-3-acetyloxy-5-phenylpentyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate is sourced from PubChem (CID 68802458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).