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

C22H32O13S — CID 56965257

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

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate (PubChem CID 56965257) has the molecular formula C22H32O13S and a molecular weight of 536.55 g/mol. Its IUPAC name is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate
• PubChem CID: 56965257
• Molecular Formula: C22H32O13S
• Molecular Weight: 536.55 g/mol
• Exact Mass: 536.16
• IUPAC Name: [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate
• SMILES: CCS[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/C22H32O13S/c1-7-36-22-20(34-14(6)27)18(32-12(4)25)16(9-29-22)35-21-19(33-13(5)26)17(31-11(3)24)15(8-28-21)30-10(2)23/h15-22H,7-9H2,1-6H3/t15-,16+,17-,18-,19+,20+,21-,22-/m0/s1
• InChIKey: FZCTYVFLYHHQPX-QJDFYSGISA-N
• XLogP: 0.50
• TPSA: 159.19 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.55
LogP ≤ 5	0.50
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 [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate?

The IUPAC name of [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate (CID 56965257) is [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate.

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

The canonical SMILES for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate is CCS[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 [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate?

The InChIKey is FZCTYVFLYHHQPX-QJDFYSGISA-N. The full InChI is InChI=1S/C22H32O13S/c1-7-36-22-20(34-14(6)27)18(32-12(4)25)16(9-29-22)35-21-19(33-13(5)26)17(31-11(3)24)15(8-28-21)30-10(2)23/h15-22H,7-9H2,1-6H3/t15-,16+,17-,18-,19+,20+,21-,22-/m0/s1.

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

[(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate has a molecular weight of 536.55 g/mol, XLogP of 0.50, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S,5R,6S)-4,5-diacetyloxy-6-[(3R,4S,5R,6S)-4,5-diacetyloxy-6-ethylsulfanyloxan-3-yl]oxyoxan-3-yl] acetate is sourced from PubChem (CID 56965257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).