[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate

C33H28O8S — CID 10918960

IUPAC[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H28O8S/c1-22-17-19-26(20-18-22)42(37)33-29(41-32(36)25-15-9-4-10-16-25)28(40-31(35)24-13-7-3-8-14-24)27(39-33)21-38-30(34)23-11-5-2-6-12-23/h2-20,27-29,33H,21H2,1H3/t27-,28-,29+,33-,42?/m1/s1
InChIKeyKCYSSSFBWLMENX-LLXADJSKSA-N
MW584.65 g/mol
LogP5.14
Rot. Bonds9

About [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate (PubChem CID 10918960) has the molecular formula C33H28O8S and a molecular weight of 584.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
PubChem CID10918960
Molecular FormulaC33H28O8S
Molecular Weight584.65 g/mol
Exact Mass584.15
IUPAC Name[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C33H28O8S/c1-22-17-19-26(20-18-22)42(37)33-29(41-32(36)25-15-9-4-10-16-25)28(40-31(35)24-13-7-3-8-14-24)27(39-33)21-38-30(34)23-11-5-2-6-12-23/h2-20,27-29,33H,21H2,1H3/t27-,28-,29+,33-,42?/m1/s1
InChIKeyKCYSSSFBWLMENX-LLXADJSKSA-N
XLogP5.14
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(4-methylphenyl)sulfinyloxan-2-yl]methyl acetate
CID 101252628
[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 100928492
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
[(2R,5R)-5-amino-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 135073207
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(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
[(2R,3R,4S,5R)-3,5-dibenzoyloxy-4-fluorooxolan-2-yl]methyl 4-methylbenzoate
CID 101019750
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate (CID 10918960) is [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate is Cc1ccc(S(=O)[C@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate?
The InChIKey is KCYSSSFBWLMENX-LLXADJSKSA-N. The full InChI is InChI=1S/C33H28O8S/c1-22-17-19-26(20-18-22)42(37)33-29(41-32(36)25-15-9-4-10-16-25)28(40-31(35)24-13-7-3-8-14-24)27(39-33)21-38-30(34)23-11-5-2-6-12-23/h2-20,27-29,33H,21H2,1H3/t27-,28-,29+,33-,42?/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate has a molecular weight of 584.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4-dibenzoyloxy-5-(4-methylphenyl)sulfinyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10918960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).