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

C27H26O9S — CID 141184462

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

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

[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate (PubChem CID 141184462) has the molecular formula C27H26O9S and a molecular weight of 526.56 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
PubChem CID141184462
Molecular FormulaC27H26O9S
Molecular Weight526.56 g/mol
Exact Mass526.13
IUPAC Name[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
SMILESCc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@@H]2O)cc1
InChIInChI=1S/C27H26O9S/c1-18-12-14-21(15-13-18)37(32,33)35-16-22-25(29)27(31,24(28)19-8-4-2-5-9-19)23(36-22)17-34-26(30)20-10-6-3-7-11-20/h2-15,22-23,25,29,31H,16-17H2,1H3/t22-,23+,25+,27-/m0/s1
InChIKeyRXULCVKEWDWPIO-UUNMANHLSA-N
XLogP2.30
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S,4R,5S)-3-benzoyloxy-4-hydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate
CID 98172323
[(2R,3S,4S,5S)-2-hydroxy-4-(4-methylphenyl)sulfonyloxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-3-yl] benzoate
CID 171126549
[(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,4S,5S,6R)-4-benzoyloxy-6-hydroxy-5-(4-methylphenyl)sulfonyloxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
CID 171126996
[(1S,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 11799379
[(1R,2S)-2-(benzoyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]cyclopropyl]methyl benzoate
CID 10719995
[(1R,2R)-2-(4-methylphenyl)sulfonyloxycyclopentyl]methyl benzoate
CID 139633323
[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 11120656
[(3R)-3-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 174440398
[(2S)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methyl benzoate
CID 11739039
(3,4,5-trihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 23207115
[(3aR,5R,6R,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl 4-methylbenzenesulfonate
CID 54275117

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate (CID 141184462) is [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate is Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@](O)(C(=O)c3ccccc3)[C@@H]2O)cc1.
What is the InChIKey of [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
The InChIKey is RXULCVKEWDWPIO-UUNMANHLSA-N. The full InChI is InChI=1S/C27H26O9S/c1-18-12-14-21(15-13-18)37(32,33)35-16-22-25(29)27(31,24(28)19-8-4-2-5-9-19)23(36-22)17-34-26(30)20-10-6-3-7-11-20/h2-15,22-23,25,29,31H,16-17H2,1H3/t22-,23+,25+,27-/m0/s1.
What are the key properties of [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate?
[(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate has a molecular weight of 526.56 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-3-benzoyl-3,4-dihydroxy-5-[(4-methylphenyl)sulfonyloxymethyl]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 141184462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).