[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate

C33H27NO10S — CID 131885113

IUPAC[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C33H27NO10S/c35-27-26(20-41-30(36)21-10-4-1-5-11-21)42-33(45-25-18-16-24(17-19-25)34(39)40)29(44-32(38)23-14-8-3-9-15-23)28(27)43-31(37)22-12-6-2-7-13-22/h1-19,26-29,33,35H,20H2/t26-,27+,28+,29-,33-/m1/s1
InChIKeyPWFFEXKMPSDBKP-SMWBDTCFSA-N
MW629.64 g/mol
LogP5.08
Rot. Bonds10

About [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate (PubChem CID 131885113) has the molecular formula C33H27NO10S and a molecular weight of 629.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
PubChem CID131885113
Molecular FormulaC33H27NO10S
Molecular Weight629.64 g/mol
Exact Mass629.14
IUPAC Name[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C33H27NO10S/c35-27-26(20-41-30(36)21-10-4-1-5-11-21)42-33(45-25-18-16-24(17-19-25)34(39)40)29(44-32(38)23-14-8-3-9-15-23)28(27)43-31(37)22-12-6-2-7-13-22/h1-19,26-29,33,35H,20H2/t26-,27+,28+,29-,33-/m1/s1
InChIKeyPWFFEXKMPSDBKP-SMWBDTCFSA-N
XLogP5.08
TPSA151.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(2S,3S,4R,5S,6R)-5-[(2-chlorophenyl)methoxy]-4-hydroxy-6-(4-methylphenyl)sulfanyl-3-(4-nitrobenzoyl)oxyoxan-2-yl]methyl 4-nitrobenzoate
CID 101108307
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(2R,3R,4S,5R)-4,5,6-tribenzoyloxy-3-hydroxyoxan-2-yl]methyl benzoate
CID 141003248
[(3S,4S,6R)-5-benzoyloxy-3,4-bis(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 140546070
[5-acetamido-4-benzoyloxy-3-hydroxy-6-(4-nitrophenoxy)oxan-2-yl]methyl benzoate
CID 14775015
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl acetate
CID 14260676
[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6S)-4,5-bis(2,2-dimethylpropanoyloxy)-2-(2,2-dimethylpropanoyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxy-4,5-bis(2,2-dimethylpropanoyloxy)-3-hydroxyoxan-2-yl]methyl benzoate
CID 14215274
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-6-(4-methylphenyl)sulfanyl-4-(2,2,2-trichloroethoxysulfonyloxy)oxan-2-yl]methyl benzoate
CID 44605555
[(2S,3R,4S,5R,6R)-5-hydroxy-4-phenylmethoxy-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] benzoate
CID 11249893
[(2R,3R,4S,5S,6S)-3,4,5-tribenzoyloxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-phenylsulfanyloxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
CID 71490751

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate (CID 131885113) is [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate?
The InChIKey is PWFFEXKMPSDBKP-SMWBDTCFSA-N. The full InChI is InChI=1S/C33H27NO10S/c35-27-26(20-41-30(36)21-10-4-1-5-11-21)42-33(45-25-18-16-24(17-19-25)34(39)40)29(44-32(38)23-14-8-3-9-15-23)28(27)43-31(37)22-12-6-2-7-13-22/h1-19,26-29,33,35H,20H2/t26-,27+,28+,29-,33-/m1/s1.
What are the key properties of [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate?
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate has a molecular weight of 629.64 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate is sourced from PubChem (CID 131885113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).