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

C15H20O10S — CID 101070823

IUPACmethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H20O10S/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(26-9(4)19)25-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15-/m0/s1
InChIKeyQIDFIOVMXHZFPP-BAYHKCFCSA-N
MW392.38 g/mol
LogP-0.04
Rot. Bonds5

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

methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate (PubChem CID 101070823) has the molecular formula C15H20O10S and a molecular weight of 392.38 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate
PubChem CID101070823
Molecular FormulaC15H20O10S
Molecular Weight392.38 g/mol
Exact Mass392.08
IUPAC Namemethyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate
SMILESCOC(=O)[C@H]1O[C@@H](SC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C15H20O10S/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(26-9(4)19)25-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15-/m0/s1
InChIKeyQIDFIOVMXHZFPP-BAYHKCFCSA-N
XLogP-0.04
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.38
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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-acetylsulfanyloxane-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate (CID 101070823) is methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](SC(C)=O)[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-acetylsulfanyloxane-2-carboxylate?
The InChIKey is QIDFIOVMXHZFPP-BAYHKCFCSA-N. The full InChI is InChI=1S/C15H20O10S/c1-6(16)22-10-11(23-7(2)17)13(24-8(3)18)15(26-9(4)19)25-12(10)14(20)21-5/h10-13,15H,1-5H3/t10-,11-,12-,13+,15-/m0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate?
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate has a molecular weight of 392.38 g/mol, XLogP of -0.04, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-acetylsulfanyloxane-2-carboxylate is sourced from PubChem (CID 101070823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).