[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate

C30H53NO9S — CID 134927780

About [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate (PubChem CID 134927780) has the molecular formula C30H53NO9S and a molecular weight of 603.82 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate
• PubChem CID: 134927780
• Molecular Formula: C30H53NO9S
• Molecular Weight: 603.82 g/mol
• Exact Mass: 603.34
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate
• SMILES: CCCCCCCCN(CCCCCCCC)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C30H53NO9S/c1-7-9-11-13-15-17-19-31(20-18-16-14-12-10-8-2)41-30-29(39-25(6)35)28(38-24(5)34)27(37-23(4)33)26(40-30)21-36-22(3)32/h26-30H,7-21H2,1-6H3/t26-,27+,28+,29-,30+/m1/s1
• InChIKey: VWTLXBZWVSVWAG-QBHLCAJUSA-N
• XLogP: 5.74
• TPSA: 117.67 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	603.82
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate (CID 134927780) is [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate is CCCCCCCCN(CCCCCCCC)S[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate?

The InChIKey is VWTLXBZWVSVWAG-QBHLCAJUSA-N. The full InChI is InChI=1S/C30H53NO9S/c1-7-9-11-13-15-17-19-31(20-18-16-14-12-10-8-2)41-30-29(39-25(6)35)28(38-24(5)34)27(37-23(4)33)26(40-30)21-36-22(3)32/h26-30H,7-21H2,1-6H3/t26-,27+,28+,29-,30+/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate has a molecular weight of 603.82 g/mol, XLogP of 5.74, 21 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-(dioctylamino)sulfanyloxan-2-yl]methyl acetate is sourced from PubChem (CID 134927780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).