[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate

C35H25IO9S — CID 138640474

IUPAC[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](OC(=O)c2ccccc2)[C@](C#CSI)(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H25IO9S/c36-46-22-21-35(45-33(40)27-19-11-4-12-20-27)29(43-31(38)25-15-7-2-8-16-25)28(23-41-30(37)24-13-5-1-6-14-24)42-34(35)44-32(39)26-17-9-3-10-18-26/h1-20,28-29,34H,23H2/t28?,29?,34-,35+/m0/s1
InChIKeyDAHNPHVIISANMU-OZUUVBGASA-N
MW748.55 g/mol
LogP6.29
Rot. Bonds9

About [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate

[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate (PubChem CID 138640474) has the molecular formula C35H25IO9S and a molecular weight of 748.55 g/mol. Its IUPAC name is [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate
PubChem CID138640474
Molecular FormulaC35H25IO9S
Molecular Weight748.55 g/mol
Exact Mass748.03
IUPAC Name[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate
SMILESO=C(OCC1O[C@@H](OC(=O)c2ccccc2)[C@](C#CSI)(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C35H25IO9S/c36-46-22-21-35(45-33(40)27-19-11-4-12-20-27)29(43-31(38)25-15-7-2-8-16-25)28(23-41-30(37)24-13-5-1-6-14-24)42-34(35)44-32(39)26-17-9-3-10-18-26/h1-20,28-29,34H,23H2/t28?,29?,34-,35+/m0/s1
InChIKeyDAHNPHVIISANMU-OZUUVBGASA-N
XLogP6.29
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.55
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-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

[(3R,5S)-3,4,5-tribenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91324397
(3,5-dibenzoyloxy-4-ethynyl-4-hydroxyoxolan-2-yl)methyl benzoate
CID 123913248
[(2R,3R,5R)-3,5-dibenzoyloxy-4,4-difluorooxolan-2-yl]methyl benzoate
CID 141214431
[(2R,3R,4R,5R)-5-acetyloxy-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 68584454
[(2S,3S,4R)-3,5-dibenzoyloxy-4-hydroxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 139537448
[(2R,3R,4R)-3,4-dibenzoyloxy-4-methyl-5-oxooxolan-2-yl]methyl benzoate
CID 14727490
[(2R,3R,4R,5R)-5-acetyloxy-3-benzoyloxy-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 90333374
(3-benzoyloxy-4-fluoro-4-methyl-5-methylsulfonyloxyoxolan-2-yl)methyl benzoate
CID 118930469
[(2R,3R,5R)-3-benzoyloxy-4,4-difluoro-5-hydroxyoxolan-2-yl]methyl benzoate
CID 15673520
[(2S,3S,4S)-5-acetyloxy-4-benzoyl-3-benzoyloxy-4-hydroxyoxolan-2-yl]methyl benzoate
CID 22896141
[(2R,3S,4R)-3-benzoyloxy-4-ethenyl-5-methoxy-4-methyloxolan-2-yl]methyl benzoate
CID 134352866
[(2R)-3-benzoyloxy-4,4-difluoro-5-oxooxolan-2-yl]methyl benzoate
CID 45038807

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate (CID 138640474) is [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate is O=C(OCC1O[C@@H](OC(=O)c2ccccc2)[C@](C#CSI)(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate?
The InChIKey is DAHNPHVIISANMU-OZUUVBGASA-N. The full InChI is InChI=1S/C35H25IO9S/c36-46-22-21-35(45-33(40)27-19-11-4-12-20-27)29(43-31(38)25-15-7-2-8-16-25)28(23-41-30(37)24-13-5-1-6-14-24)42-34(35)44-32(39)26-17-9-3-10-18-26/h1-20,28-29,34H,23H2/t28?,29?,34-,35+/m0/s1.
What are the key properties of [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate?
[(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate has a molecular weight of 748.55 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-3,4,5-tribenzoyloxy-4-(2-iodosulfanylethynyl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 138640474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).