[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

C35H34O14S2 — CID 99727703

IUPAC[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1
InChIInChI=1S/C35H34O14S2/c1-23-14-18-27(19-15-23)50(38,39)43-22-29-30(49-51(40,41)28-20-16-24(2)17-21-28)31(47-34(36)44-25-10-6-4-7-11-25)32(33(42-3)46-29)48-35(37)45-26-12-8-5-9-13-26/h4-21,29-33H,22H2,1-3H3/t29-,30-,31-,32+,33-/m1/s1
InChIKeyXOHVXTSZCPGRLC-LGXXXXLNSA-N
MW742.78 g/mol
LogP5.32
Rot. Bonds12

About [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate

[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 99727703) has the molecular formula C35H34O14S2 and a molecular weight of 742.78 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID99727703
Molecular FormulaC35H34O14S2
Molecular Weight742.78 g/mol
Exact Mass742.14
IUPAC Name[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate
SMILESCO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1
InChIInChI=1S/C35H34O14S2/c1-23-14-18-27(19-15-23)50(38,39)43-22-29-30(49-51(40,41)28-20-16-24(2)17-21-28)31(47-34(36)44-25-10-6-4-7-11-25)32(33(42-3)46-29)48-35(37)45-26-12-8-5-9-13-26/h4-21,29-33H,22H2,1-3H3/t29-,30-,31-,32+,33-/m1/s1
InChIKeyXOHVXTSZCPGRLC-LGXXXXLNSA-N
XLogP5.32
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.78
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', '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,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate (CID 99727703) is [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is CO[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H](OC(=O)Oc2ccccc2)[C@@H]1OC(=O)Oc1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is XOHVXTSZCPGRLC-LGXXXXLNSA-N. The full InChI is InChI=1S/C35H34O14S2/c1-23-14-18-27(19-15-23)50(38,39)43-22-29-30(49-51(40,41)28-20-16-24(2)17-21-28)31(47-34(36)44-25-10-6-4-7-11-25)32(33(42-3)46-29)48-35(37)45-26-12-8-5-9-13-26/h4-21,29-33H,22H2,1-3H3/t29-,30-,31-,32+,33-/m1/s1.
What are the key properties of [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate?
[(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 742.78 g/mol, XLogP of 5.32, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S,6R)-6-methoxy-3-(4-methylphenyl)sulfonyloxy-4,5-bis(phenoxycarbonyloxy)oxan-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 99727703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).