[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate

C28H30O11S2 — CID 10077417

IUPAC[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30O11S2/c1-18-9-13-21(14-10-18)40(31,32)36-17-23-24(29)25(38-27(30)20-7-5-4-6-8-20)26(28(35-3)37-23)39-41(33,34)22-15-11-19(2)12-16-22/h4-16,23-26,28-29H,17H2,1-3H3/t23-,24-,25+,26-,28+/m1/s1
InChIKeyCAKPMKQTKJLPKR-CBNWRBMVSA-N
MW606.67 g/mol
LogP2.74
Rot. Bonds10

About [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate

[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate (PubChem CID 10077417) has the molecular formula C28H30O11S2 and a molecular weight of 606.67 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate
PubChem CID10077417
Molecular FormulaC28H30O11S2
Molecular Weight606.67 g/mol
Exact Mass606.12
IUPAC Name[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C28H30O11S2/c1-18-9-13-21(14-10-18)40(31,32)36-17-23-24(29)25(38-27(30)20-7-5-4-6-8-20)26(28(35-3)37-23)39-41(33,34)22-15-11-19(2)12-16-22/h4-16,23-26,28-29H,17H2,1-3H3/t23-,24-,25+,26-,28+/m1/s1
InChIKeyCAKPMKQTKJLPKR-CBNWRBMVSA-N
XLogP2.74
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.67
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate (CID 10077417) is [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate?
The InChIKey is CAKPMKQTKJLPKR-CBNWRBMVSA-N. The full InChI is InChI=1S/C28H30O11S2/c1-18-9-13-21(14-10-18)40(31,32)36-17-23-24(29)25(38-27(30)20-7-5-4-6-8-20)26(28(35-3)37-23)39-41(33,34)22-15-11-19(2)12-16-22/h4-16,23-26,28-29H,17H2,1-3H3/t23-,24-,25+,26-,28+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate?
[(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate has a molecular weight of 606.67 g/mol, XLogP of 2.74, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-5-hydroxy-2-methoxy-3-(4-methylphenyl)sulfonyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-4-yl] benzoate is sourced from PubChem (CID 10077417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).