[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

C29H26O7 — CID 129437746

IUPAC[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C1C[C@H]2[C@H](COC(=O)[C@@H](O)c3ccccc3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
InChIInChI=1S/C29H26O7/c30-26-15-22-23(17-34-29(33)27(31)20-9-5-2-6-10-20)25(16-24(22)35-26)36-28(32)21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-14,22-25,27,31H,15-17H2/t22-,23-,24-,25-,27-/m0/s1
InChIKeyBIVHHWCNKXYNSU-CPHHOOCTSA-N
MW486.52 g/mol
LogP4.11
Rot. Bonds7

About [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate

[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (PubChem CID 129437746) has the molecular formula C29H26O7 and a molecular weight of 486.52 g/mol. Its IUPAC name is [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.

Molecular Properties

Compound Name[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
PubChem CID129437746
Molecular FormulaC29H26O7
Molecular Weight486.52 g/mol
Exact Mass486.17
IUPAC Name[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
SMILESO=C1C[C@H]2[C@H](COC(=O)[C@@H](O)c3ccccc3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1
InChIInChI=1S/C29H26O7/c30-26-15-22-23(17-34-29(33)27(31)20-9-5-2-6-10-20)25(16-24(22)35-26)36-28(32)21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-14,22-25,27,31H,15-17H2/t22-,23-,24-,25-,27-/m0/s1
InChIKeyBIVHHWCNKXYNSU-CPHHOOCTSA-N
XLogP4.11
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aS,4R,5S,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 23850607
[(3aR,5R,6aS)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 73357585
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 127264464
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
[(4R)-4-(3-hydroxy-5-phenylpentyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 157176988
[(3aR,4R,5R,6aS)-4-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 15003067
[(3aR,4R,5R,6aS)-2-oxo-4-(3-oxopropyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 22801854
[(3aR,4R,6aS)-4-[(E,4R)-4-(3-methylphenyl)-3-oxopent-1-enyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 156528169
[(3aS,4R,5R,6aR)-4-hydroxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655961
[(3aR,4R,5R,6aR)-4-(oxiran-2-ylmethoxy)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 20655960
[(3aR,4R,5R,6aS)-4-(1-dimethylsilyloxy-2,2-dimethylpropyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 173302415

Frequently Asked Questions

What is the IUPAC name of [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The IUPAC name of [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate (CID 129437746) is [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate.
What is the SMILES notation for [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The canonical SMILES for [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is O=C1C[C@H]2[C@H](COC(=O)[C@@H](O)c3ccccc3)[C@@H](OC(=O)c3ccc(-c4ccccc4)cc3)C[C@@H]2O1.
What is the InChIKey of [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
The InChIKey is BIVHHWCNKXYNSU-CPHHOOCTSA-N. The full InChI is InChI=1S/C29H26O7/c30-26-15-22-23(17-34-29(33)27(31)20-9-5-2-6-10-20)25(16-24(22)35-26)36-28(32)21-13-11-19(12-14-21)18-7-3-1-4-8-18/h1-14,22-25,27,31H,15-17H2/t22-,23-,24-,25-,27-/m0/s1.
What are the key properties of [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate?
[(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate has a molecular weight of 486.52 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4R,5S,6aS)-4-[[(2S)-2-hydroxy-2-phenylacetyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate is sourced from PubChem (CID 129437746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).