[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate

C38H46O19S — CID 102401812

About [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102401812) has the molecular formula C38H46O19S and a molecular weight of 838.83 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102401812
• Molecular Formula: C38H46O19S
• Molecular Weight: 838.83 g/mol
• Exact Mass: 838.24
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C38H46O19S/c1-20-13-15-28(16-14-20)58(45,46)49-19-30-32(51-23(4)41)33(52-24(5)42)36(54-26(7)44)38(56-30)57-34-31(50-22(3)40)29(18-47-21(2)39)55-37(35(34)53-25(6)43)48-17-27-11-9-8-10-12-27/h8-16,29-38H,17-19H2,1-7H3/t29-,30-,31+,32+,33+,34+,35-,36-,37-,38+/m1/s1
• InChIKey: KXTPIUGKUVYWPG-BCTIUJGBSA-N
• XLogP: 1.97
• TPSA: 238.09 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.83
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102401812) is [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](OC(C)=O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is KXTPIUGKUVYWPG-BCTIUJGBSA-N. The full InChI is InChI=1S/C38H46O19S/c1-20-13-15-28(16-14-20)58(45,46)49-19-30-32(51-23(4)41)33(52-24(5)42)36(54-26(7)44)38(56-30)57-34-31(50-22(3)40)29(18-47-21(2)39)55-37(35(34)53-25(6)43)48-17-27-11-9-8-10-12-27/h8-16,29-38H,17-19H2,1-7H3/t29-,30-,31+,32+,33+,34+,35-,36-,37-,38+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 838.83 g/mol, XLogP of 1.97, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-phenylmethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(4-methylphenyl)sulfonyloxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102401812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).