[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate

C27H26O9S — CID 98172323

IUPAC[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C27H26O9S/c1-18-12-14-21(15-13-18)37(31,32)34-17-22-24(28)25(36-27(30)20-10-6-3-7-11-20)23(35-22)16-33-26(29)19-8-4-2-5-9-19/h2-15,22-25,28H,16-17H2,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyBVDWOAPOABTRBJ-CXSMSNRLSA-N
MW526.56 g/mol
LogP2.91
Rot. Bonds9

About [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate

[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate (PubChem CID 98172323) has the molecular formula C27H26O9S and a molecular weight of 526.56 g/mol. Its IUPAC name is [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
PubChem CID98172323
Molecular FormulaC27H26O9S
Molecular Weight526.56 g/mol
Exact Mass526.13
IUPAC Name[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C27H26O9S/c1-18-12-14-21(15-13-18)37(31,32)34-17-22-24(28)25(36-27(30)20-10-6-3-7-11-20)23(35-22)16-33-26(29)19-8-4-2-5-9-19/h2-15,22-25,28H,16-17H2,1H3/t22-,23-,24+,25+/m0/s1
InChIKeyBVDWOAPOABTRBJ-CXSMSNRLSA-N
XLogP2.91
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(2R,3S,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[4-benzoyloxy-5-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 171124322
[(3aR,5R,6S,6aR)-2,2-dimethyl-5-[(4-methylphenyl)sulfonyloxymethyl]-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 66553997
[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 141184462
[(2S,3R,4R,5R)-4,5-dihydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate
CID 1273823
[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3S,4S,5S)-3-benzoyloxy-4-hydroxy-5-methoxyoxolan-2-yl]methyl benzoate
CID 101138455
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(2R,3R,4R,5R)-4-acetyloxy-2,5-bis[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] acetate
CID 11082242
[(2R,3S,4S,5R)-4,5-dibenzoyloxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 67119982

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate (CID 98172323) is [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
The InChIKey is BVDWOAPOABTRBJ-CXSMSNRLSA-N. The full InChI is InChI=1S/C27H26O9S/c1-18-12-14-21(15-13-18)37(31,32)34-17-22-24(28)25(36-27(30)20-10-6-3-7-11-20)23(35-22)16-33-26(29)19-8-4-2-5-9-19/h2-15,22-25,28H,16-17H2,1H3/t22-,23-,24+,25+/m0/s1.
What are the key properties of [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate has a molecular weight of 526.56 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 98172323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).