[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate

C28H28O6 — CID 11753995

IUPAC[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate
SMILESCOC(=O)C[C@H](C[C@@H](CCc1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C28H28O6/c1-32-26(29)20-25(34-28(31)23-15-9-4-10-16-23)19-24(18-17-21-11-5-2-6-12-21)33-27(30)22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3/t24-,25+/m1/s1
InChIKeyKVMYBCMSNGHTTP-RPBOFIJWSA-N
MW460.53 g/mol
LogP5.02
Rot. Bonds11

About [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate

[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate (PubChem CID 11753995) has the molecular formula C28H28O6 and a molecular weight of 460.53 g/mol. Its IUPAC name is [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate
PubChem CID11753995
Molecular FormulaC28H28O6
Molecular Weight460.53 g/mol
Exact Mass460.19
IUPAC Name[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate
SMILESCOC(=O)C[C@H](C[C@@H](CCc1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C28H28O6/c1-32-26(29)20-25(34-28(31)23-15-9-4-10-16-23)19-24(18-17-21-11-5-2-6-12-21)33-27(30)22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3/t24-,25+/m1/s1
InChIKeyKVMYBCMSNGHTTP-RPBOFIJWSA-N
XLogP5.02
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate 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

methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
CID 101233884
6-(2-oxo-2-phenylacetyl)oxynonan-4-yl benzoate
CID 90415465
[(3S,5S)-5-hydroxy-1-phenylhexan-3-yl] 3-phenylpropanoate
CID 16751051
1-hydroxypentan-3-yl benzoate
CID 66896563
[(2R,4R)-1-chloro-4-hydroxy-9-methoxy-6,9-dioxononan-2-yl] benzoate
CID 10784518
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
[(2S)-1-hydroxy-3-phenylpropan-2-yl] benzoate
CID 71568607

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate?
The IUPAC name of [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate (CID 11753995) is [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate.
What is the SMILES notation for [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate?
The canonical SMILES for [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate is COC(=O)C[C@H](C[C@@H](CCc1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate?
The InChIKey is KVMYBCMSNGHTTP-RPBOFIJWSA-N. The full InChI is InChI=1S/C28H28O6/c1-32-26(29)20-25(34-28(31)23-15-9-4-10-16-23)19-24(18-17-21-11-5-2-6-12-21)33-27(30)22-13-7-3-8-14-22/h2-16,24-25H,17-20H2,1H3/t24-,25+/m1/s1.
What are the key properties of [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate?
[(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate has a molecular weight of 460.53 g/mol, XLogP of 5.02, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-5-benzoyloxy-7-methoxy-7-oxo-1-phenylheptan-3-yl] benzoate is sourced from PubChem (CID 11753995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).