methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate

C14H20O9S — CID 90470857

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9S/c1-6(15)20-9-10(21-7(2)16)12(22-8(3)17)14(24-5)23-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14-/m0/s1
InChIKeyHHAWIPPOHLEARU-GCQYFTOKSA-N
MW364.37 g/mol
LogP0.04
Rot. Bonds5

About methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate (PubChem CID 90470857) has the molecular formula C14H20O9S and a molecular weight of 364.37 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
PubChem CID90470857
Molecular FormulaC14H20O9S
Molecular Weight364.37 g/mol
Exact Mass364.08
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O9S/c1-6(15)20-9-10(21-7(2)16)12(22-8(3)17)14(24-5)23-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14-/m0/s1
InChIKeyHHAWIPPOHLEARU-GCQYFTOKSA-N
XLogP0.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate (CID 90470857) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](SC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate?
The InChIKey is HHAWIPPOHLEARU-GCQYFTOKSA-N. The full InChI is InChI=1S/C14H20O9S/c1-6(15)20-9-10(21-7(2)16)12(22-8(3)17)14(24-5)23-11(9)13(18)19-4/h9-12,14H,1-5H3/t9-,10-,11-,12+,14-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate has a molecular weight of 364.37 g/mol, XLogP of 0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-methylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 90470857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).