[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate

C50H92O10S2 — CID 14606299

About [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate (PubChem CID 14606299) has the molecular formula C50H92O10S2 and a molecular weight of 917.41 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate
• PubChem CID: 14606299
• Molecular Formula: C50H92O10S2
• Molecular Weight: 917.41 g/mol
• Exact Mass: 916.61
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate
• SMILES: CCCCCCCCCCCCCCCCSCC(CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CSCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H92O10S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-61-39-45(40-62-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)37-56-50-49(59-44(6)54)48(58-43(5)53)47(57-42(4)52)46(60-50)38-55-41(3)51/h45-50H,7-40H2,1-6H3/t46-,47+,48+,49-,50-/m1/s1
• InChIKey: GETDMTLNIHUNPZ-WRZCOMFPSA-N
• XLogP: 13.13
• TPSA: 123.66 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.41
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate (CID 14606299) is [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate is CCCCCCCCCCCCCCCCSCC(CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)CSCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate?

The InChIKey is GETDMTLNIHUNPZ-WRZCOMFPSA-N. The full InChI is InChI=1S/C50H92O10S2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-61-39-45(40-62-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)37-56-50-49(59-44(6)54)48(58-43(5)53)47(57-42(4)52)46(60-50)38-55-41(3)51/h45-50H,7-40H2,1-6H3/t46-,47+,48+,49-,50-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate has a molecular weight of 917.41 g/mol, XLogP of 13.13, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[3-hexadecylsulfanyl-2-(hexadecylsulfanylmethyl)propoxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 14606299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).