[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate

C30H41F13O8S — CID 134878480

About [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate (PubChem CID 134878480) has the molecular formula C30H41F13O8S and a molecular weight of 808.69 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate
• PubChem CID: 134878480
• Molecular Formula: C30H41F13O8S
• Molecular Weight: 808.69 g/mol
• Exact Mass: 808.23
• IUPAC Name: [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCO[C@@H]1[C@@H](OC(C)=O)[C@H](SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H](COC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H41F13O8S/c1-5-6-7-8-9-10-11-12-13-14-15-47-22-21(49-18(3)45)20(16-48-17(2)44)51-24(23(22)50-19(4)46)52-30(42,43)28(37,38)26(33,34)25(31,32)27(35,36)29(39,40)41/h20-24H,5-16H2,1-4H3/t20-,21-,22+,23-,24+/m1/s1
• InChIKey: VANVSAHRSBUSIL-SJSRKZJXSA-N
• XLogP: 8.87
• TPSA: 97.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.69
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate (CID 134878480) is [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate is CCCCCCCCCCCCO[C@@H]1[C@@H](OC(C)=O)[C@H](SC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O[C@H](COC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate?

The InChIKey is VANVSAHRSBUSIL-SJSRKZJXSA-N. The full InChI is InChI=1S/C30H41F13O8S/c1-5-6-7-8-9-10-11-12-13-14-15-47-22-21(49-18(3)45)20(16-48-17(2)44)51-24(23(22)50-19(4)46)52-30(42,43)28(37,38)26(33,34)25(31,32)27(35,36)29(39,40)41/h20-24H,5-16H2,1-4H3/t20-,21-,22+,23-,24+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate has a molecular weight of 808.69 g/mol, XLogP of 8.87, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-dodecoxy-6-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexylsulfanyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 134878480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).