[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C32H26O8S — CID 134878376

IUPAC[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O8S/c33-29(22-13-5-1-6-14-22)37-21-26-27(39-30(34)23-15-7-2-8-16-23)28(40-31(35)24-17-9-3-10-18-24)32(38-26)41(36)25-19-11-4-12-20-25/h1-20,26-28,32H,21H2/t26-,27-,28-,32+,41?/m1/s1
InChIKeyGXZQCGYOTLRDRL-AJIJWQFGSA-N
MW570.62 g/mol
LogP4.83
Rot. Bonds9

About [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 134878376) has the molecular formula C32H26O8S and a molecular weight of 570.62 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID134878376
Molecular FormulaC32H26O8S
Molecular Weight570.62 g/mol
Exact Mass570.13
IUPAC Name[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O8S/c33-29(22-13-5-1-6-14-22)37-21-26-27(39-30(34)23-15-7-2-8-16-23)28(40-31(35)24-17-9-3-10-18-24)32(38-26)41(36)25-19-11-4-12-20-25/h1-20,26-28,32H,21H2/t26-,27-,28-,32+,41?/m1/s1
InChIKeyGXZQCGYOTLRDRL-AJIJWQFGSA-N
XLogP4.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.62
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
3,4,5-Tribenzoyloxypentyl benzoate
CID 250877
[(2S,3S,5R,6S)-3,5-dibenzoyloxy-2,6-bis(tert-butylsulfanyl)thian-4-yl] benzoate
CID 44523385
1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
CID 2831185
beta-D-Galactopyranoside, phenyl 1-thio-, tetrabenzoate
CID 14078079
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
beta-D-Galactopyranoside, ethyl 3-O-[(1S)-1-(cyclohexylmethyl)-2-oxo-2-(phenylmethoxy)ethyl]-1-thio-, 2,4,6-tribenzoate
CID 101058569
[3-Hydroxy-4,5-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl 2,3,4,5,6-pentafluorobenzoate
CID 73408903
[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 90938015
[2,2-Bis(benzenesulfonyl)-2-fluoro-1-phenylethyl] benzoate
CID 134854341
(E)-1-(4-fluorophenyl)-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359661
Benzyl 4-(4-phenylmethoxycarbonylphenyl)sulfanylbenzoate
CID 2824910

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 134878376) is [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is GXZQCGYOTLRDRL-AJIJWQFGSA-N. The full InChI is InChI=1S/C32H26O8S/c33-29(22-13-5-1-6-14-22)37-21-26-27(39-30(34)23-15-7-2-8-16-23)28(40-31(35)24-17-9-3-10-18-24)32(38-26)41(36)25-19-11-4-12-20-25/h1-20,26-28,32H,21H2/t26-,27-,28-,32+,41?/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 570.62 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-(benzenesulfinyl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134878376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).