[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate

C34H27BrO9 — CID 59760908

IUPAC[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](Br)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27BrO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21H2/t26?,27-,28-,29?,30+/m0/s1
InChIKeyWISFGQOOKBVKPD-QJIGHACUSA-N
MW659.49 g/mol
LogP5.64
Rot. Bonds9

About [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate

[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate (PubChem CID 59760908) has the molecular formula C34H27BrO9 and a molecular weight of 659.49 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
PubChem CID59760908
Molecular FormulaC34H27BrO9
Molecular Weight659.49 g/mol
Exact Mass658.08
IUPAC Name[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](Br)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H27BrO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21H2/t26?,27-,28-,29?,30+/m0/s1
InChIKeyWISFGQOOKBVKPD-QJIGHACUSA-N
XLogP5.64
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl 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

[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate
CID 11006833
[(2R,3R,4R,5R)-4,5-dibenzoyloxy-6-bromo-3-fluorooxan-2-yl]methyl benzoate
CID 67119991
[(2R,3R,4S,5R,6S)-6-bromo-3,4,5-tris[(4-methylbenzoyl)oxy]oxan-2-yl]methyl 4-methylbenzoate
CID 134878301
[(2R,3R,4S,5R,6R)-6-bromo-3,4,5-tris[(4-fluorobenzoyl)oxy]oxan-2-yl]methyl 4-fluorobenzoate
CID 10509155
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
The IUPAC name of [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate (CID 59760908) is [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate.
What is the SMILES notation for [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
The canonical SMILES for [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate is O=C(OCC1O[C@@H](Br)C(OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
The InChIKey is WISFGQOOKBVKPD-QJIGHACUSA-N. The full InChI is InChI=1S/C34H27BrO9/c35-30-29(44-34(39)25-19-11-4-12-20-25)28(43-33(38)24-17-9-3-10-18-24)27(42-32(37)23-15-7-2-8-16-23)26(41-30)21-40-31(36)22-13-5-1-6-14-22/h1-20,26-30H,21H2/t26?,27-,28-,29?,30+/m0/s1.
What are the key properties of [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate?
[(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate has a molecular weight of 659.49 g/mol, XLogP of 5.64, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-3,4,5-tribenzoyloxy-6-bromooxan-2-yl]methyl benzoate is sourced from PubChem (CID 59760908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).