[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate

C21H30O13S — CID 10918383

About [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 10918383) has the molecular formula C21H30O13S and a molecular weight of 522.53 g/mol. Its IUPAC name is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate
• PubChem CID: 10918383
• Molecular Formula: C21H30O13S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.14
• IUPAC Name: [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate
• SMILES: CS[C@@H]1OC[C@@H](O[C@@H]2OC[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/C21H30O13S/c1-9(22)29-14-7-27-20(18(32-12(4)25)16(14)30-10(2)23)34-15-8-28-21(35-6)19(33-13(5)26)17(15)31-11(3)24/h14-21H,7-8H2,1-6H3/t14-,15-,16+,17+,18-,19-,20+,21+/m1/s1
• InChIKey: NRGSIOBZLMMJBP-VJKOAXELSA-N
• XLogP: 0.11
• TPSA: 159.19 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	0.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate (CID 10918383) is [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate is CS[C@@H]1OC[C@@H](O[C@@H]2OC[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 [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate?

The InChIKey is NRGSIOBZLMMJBP-VJKOAXELSA-N. The full InChI is InChI=1S/C21H30O13S/c1-9(22)29-14-7-27-20(18(32-12(4)25)16(14)30-10(2)23)34-15-8-28-21(35-6)19(33-13(5)26)17(15)31-11(3)24/h14-21H,7-8H2,1-6H3/t14-,15-,16+,17+,18-,19-,20+,21+/m1/s1.

What are the key properties of [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate?

[(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 522.53 g/mol, XLogP of 0.11, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-methylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 10918383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).