[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate

C29H29BrO6 — CID 10076327

IUPAC[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](Br)[C@@H](C)[C@H](CCOC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H29BrO6/c1-20(26(30)27(35-21(2)31)22-12-6-3-7-13-22)25(36-29(33)24-16-10-5-11-17-24)18-19-34-28(32)23-14-8-4-9-15-23/h3-17,20,25-27H,18-19H2,1-2H3/t20-,25-,26-,27+/m0/s1
InChIKeyKHNKKMLBNQYNLD-GIIILEAUSA-N
MW553.45 g/mol
LogP6.16
Rot. Bonds11

About [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate

[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate (PubChem CID 10076327) has the molecular formula C29H29BrO6 and a molecular weight of 553.45 g/mol. Its IUPAC name is [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate.

Molecular Properties

Compound Name[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate
PubChem CID10076327
Molecular FormulaC29H29BrO6
Molecular Weight553.45 g/mol
Exact Mass552.11
IUPAC Name[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate
SMILESCC(=O)O[C@H](c1ccccc1)[C@@H](Br)[C@@H](C)[C@H](CCOC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H29BrO6/c1-20(26(30)27(35-21(2)31)22-12-6-3-7-13-22)25(36-29(33)24-16-10-5-11-17-24)18-19-34-28(32)23-14-8-4-9-15-23/h3-17,20,25-27H,18-19H2,1-2H3/t20-,25-,26-,27+/m0/s1
InChIKeyKHNKKMLBNQYNLD-GIIILEAUSA-N
XLogP6.16
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.45
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] 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

(3-benzoyloxy-2-methyl-1,3-diphenylpropyl) benzoate
CID 23126014
4-bromopentyl benzoate
CID 11288720
[(1S,2R)-2-amino-1-phenylpropyl] benzoate
CID 99718446
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
[(3S,4S,5R)-5-benzoyloxy-1-hydroxy-4,6-dimethylhept-6-en-3-yl] benzoate
CID 10883457
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
(4,5-diacetyloxy-2-methylhexyl) benzoate
CID 71055928
(1-acetyloxy-1-phenylpropan-2-yl)-trimethylazanium
CID 24833445
(2-methyl-3-oxo-1-phenylpropyl) benzoate
CID 122223711
3-benzamidobutyl benzoate
CID 151154190
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate?
The IUPAC name of [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate (CID 10076327) is [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate.
What is the SMILES notation for [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate?
The canonical SMILES for [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate is CC(=O)O[C@H](c1ccccc1)[C@@H](Br)[C@@H](C)[C@H](CCOC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate?
The InChIKey is KHNKKMLBNQYNLD-GIIILEAUSA-N. The full InChI is InChI=1S/C29H29BrO6/c1-20(26(30)27(35-21(2)31)22-12-6-3-7-13-22)25(36-29(33)24-16-10-5-11-17-24)18-19-34-28(32)23-14-8-4-9-15-23/h3-17,20,25-27H,18-19H2,1-2H3/t20-,25-,26-,27+/m0/s1.
What are the key properties of [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate?
[(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate has a molecular weight of 553.45 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5S,6R)-6-acetyloxy-3-benzoyloxy-5-bromo-4-methyl-6-phenylhexyl] benzoate is sourced from PubChem (CID 10076327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).