[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

C25H36O15S — CID 102323107

About [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (PubChem CID 102323107) has the molecular formula C25H36O15S and a molecular weight of 608.62 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• PubChem CID: 102323107
• Molecular Formula: C25H36O15S
• Molecular Weight: 608.62 g/mol
• Exact Mass: 608.18
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate
• SMILES: CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C25H36O15S/c1-8-41-25-23(21(37-15(6)30)19(35-13(4)28)18(39-25)9-32-11(2)26)40-24-22(38-16(7)31)20(36-14(5)29)17(10-33-24)34-12(3)27/h17-25H,8-10H2,1-7H3/t17-,18-,19-,20+,21+,22-,23-,24+,25+/m1/s1
• InChIKey: GOLKDFKEYQMHKG-PXFGZLCVSA-N
• XLogP: 0.43
• TPSA: 185.49 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.62
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate (CID 102323107) is [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is CCS[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1O[C@@H]1OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is GOLKDFKEYQMHKG-PXFGZLCVSA-N. The full InChI is InChI=1S/C25H36O15S/c1-8-41-25-23(21(37-15(6)30)19(35-13(4)28)18(39-25)9-32-11(2)26)40-24-22(38-16(7)31)20(36-14(5)29)17(10-33-24)34-12(3)27/h17-25H,8-10H2,1-7H3/t17-,18-,19-,20+,21+,22-,23-,24+,25+/m1/s1.

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

[(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate has a molecular weight of 608.62 g/mol, XLogP of 0.43, 11 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,4-diacetyloxy-6-ethylsulfanyl-5-[(2S,3R,4S,5R)-3,4,5-triacetyloxyoxan-2-yl]oxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 102323107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).