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

C25H36O16S — CID 101153463

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 101153463) has the molecular formula C25H36O16S and a molecular weight of 624.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 101153463
• Molecular Formula: C25H36O16S
• Molecular Weight: 624.61 g/mol
• Exact Mass: 624.17
• IUPAC Name: [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CO[C@@H]1O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](CS)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H36O16S/c1-10(26)33-8-16-18(20(35-12(3)28)22(37-14(5)30)24(32-7)39-16)41-25-23(38-15(6)31)21(36-13(4)29)19(34-11(2)27)17(9-42)40-25/h16-25,42H,8-9H2,1-7H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25+/m1/s1
• InChIKey: FTUJDOVMNYTRAK-MLIJZFBGSA-N
• XLogP: -0.38
• TPSA: 194.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.61
LogP ≤ 5	-0.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 101153463) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

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

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

The InChIKey is FTUJDOVMNYTRAK-MLIJZFBGSA-N. The full InChI is InChI=1S/C25H36O16S/c1-10(26)33-8-16-18(20(35-12(3)28)22(37-14(5)30)24(32-7)39-16)41-25-23(38-15(6)31)21(36-13(4)29)19(34-11(2)27)17(9-42)40-25/h16-25,42H,8-9H2,1-7H3/t16-,17-,18-,19+,20+,21+,22-,23-,24-,25+/m1/s1.

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

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 624.61 g/mol, XLogP of -0.38, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-methoxy-3-[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(sulfanylmethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101153463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).