[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

C32H40O17S2 — CID 13384945

About [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 13384945) has the molecular formula C32H40O17S2 and a molecular weight of 760.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 13384945
• Molecular Formula: C32H40O17S2
• Molecular Weight: 760.79 g/mol
• Exact Mass: 760.17
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](Sc2cccc(S)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C32H40O17S2/c1-14(33)40-12-23-25(42-16(3)35)27(43-17(4)36)29(45-19(6)38)31(47-23)49-26-24(13-41-15(2)34)48-32(51-22-10-8-9-21(50)11-22)30(46-20(7)39)28(26)44-18(5)37/h8-11,23-32,50H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1
• InChIKey: USYJBHHOGHHDHC-MMXCIQNPSA-N
• XLogP: 1.69
• TPSA: 211.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.79
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate (CID 13384945) is [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](Sc2cccc(S)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1O[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

The InChIKey is USYJBHHOGHHDHC-MMXCIQNPSA-N. The full InChI is InChI=1S/C32H40O17S2/c1-14(33)40-12-23-25(42-16(3)35)27(43-17(4)36)29(45-19(6)38)31(47-23)49-26-24(13-41-15(2)34)48-32(51-22-10-8-9-21(50)11-22)30(46-20(7)39)28(26)44-18(5)37/h8-11,23-32,50H,12-13H2,1-7H3/t23-,24-,25-,26-,27+,28+,29-,30-,31-,32+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 760.79 g/mol, XLogP of 1.69, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-(3-sulfanylphenyl)sulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 13384945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).