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

C27H38O17S — CID 10794514

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

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 10794514) has the molecular formula C27H38O17S and a molecular weight of 666.65 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 10794514
• Molecular Formula: C27H38O17S
• Molecular Weight: 666.65 g/mol
• Exact Mass: 666.18
• IUPAC Name: [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C27H38O17S/c1-11(28)36-9-18-20(38-13(3)30)22(24(41-16(6)33)26(35-8)43-18)44-27-25(42-17(7)34)23(40-15(5)32)21(39-14(4)31)19(45-27)10-37-12(2)29/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24?,25-,26+,27+/m1/s1
• InChIKey: CIORSWDNYSPFEY-HUQQDNLYSA-N
• XLogP: -0.03
• TPSA: 211.79 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.65
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate (CID 10794514) is [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate is CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]2S[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)C1OC(C)=O.

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

The InChIKey is CIORSWDNYSPFEY-HUQQDNLYSA-N. The full InChI is InChI=1S/C27H38O17S/c1-11(28)36-9-18-20(38-13(3)30)22(24(41-16(6)33)26(35-8)43-18)44-27-25(42-17(7)34)23(40-15(5)32)21(39-14(4)31)19(45-27)10-37-12(2)29/h18-27H,9-10H2,1-8H3/t18-,19-,20-,21-,22+,23+,24?,25-,26+,27+/m1/s1.

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

[(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 666.65 g/mol, XLogP of -0.03, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-3,5-diacetyloxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)thian-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10794514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).