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

C35H32O11S — CID 87876063

IUPAC[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H32O11S/c1-23-18-20-27(21-19-23)47(39,40)42-22-28-29(44-32(36)24-12-6-3-7-13-24)30(45-33(37)25-14-8-4-9-15-25)31(35(41-2)43-28)46-34(38)26-16-10-5-11-17-26/h3-21,28-31,35H,22H2,1-2H3/t28-,29-,30+,31+,35+/m1/s1
InChIKeyMOUJDHOVWOQOMG-PGZPJYDJSA-N
MW660.70 g/mol
LogP4.75
Rot. Bonds11

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

[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate (PubChem CID 87876063) has the molecular formula C35H32O11S and a molecular weight of 660.70 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
PubChem CID87876063
Molecular FormulaC35H32O11S
Molecular Weight660.70 g/mol
Exact Mass660.17
IUPAC Name[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate
SMILESCO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C35H32O11S/c1-23-18-20-27(21-19-23)47(39,40)42-22-28-29(44-32(36)24-12-6-3-7-13-24)30(45-33(37)25-14-8-4-9-15-25)31(35(41-2)43-28)46-34(38)26-16-10-5-11-17-26/h3-21,28-31,35H,22H2,1-2H3/t28-,29-,30+,31+,35+/m1/s1
InChIKeyMOUJDHOVWOQOMG-PGZPJYDJSA-N
XLogP4.75
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.70
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate (CID 87876063) is [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate is CO[C@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?
The InChIKey is MOUJDHOVWOQOMG-PGZPJYDJSA-N. The full InChI is InChI=1S/C35H32O11S/c1-23-18-20-27(21-19-23)47(39,40)42-22-28-29(44-32(36)24-12-6-3-7-13-24)30(45-33(37)25-14-8-4-9-15-25)31(35(41-2)43-28)46-34(38)26-16-10-5-11-17-26/h3-21,28-31,35H,22H2,1-2H3/t28-,29-,30+,31+,35+/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate?
[(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate has a molecular weight of 660.70 g/mol, XLogP of 4.75, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6S)-4,5-dibenzoyloxy-6-methoxy-2-[(4-methylphenyl)sulfonyloxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 87876063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).