(3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate

C15H22O9S — CID 4601087

IUPAC(3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate
SMILESCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3
InChIKeyXWFUCHLBRWBKGN-UHFFFAOYSA-N
MW378.40 g/mol
LogP0.43
Rot. Bonds6

About (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate

(3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate (PubChem CID 4601087) has the molecular formula C15H22O9S and a molecular weight of 378.40 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate
PubChem CID4601087
Molecular FormulaC15H22O9S
Molecular Weight378.40 g/mol
Exact Mass378.10
IUPAC Name(3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate
SMILESCSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3
InChIKeyXWFUCHLBRWBKGN-UHFFFAOYSA-N
XLogP0.43
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate (CID 4601087) is (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate is CSC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate?
The InChIKey is XWFUCHLBRWBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O9S/c1-7(16)20-6-11-12(21-8(2)17)13(22-9(3)18)14(23-10(4)19)15(24-11)25-5/h11-15H,6H2,1-5H3.
What are the key properties of (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate?
(3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate has a molecular weight of 378.40 g/mol, XLogP of 0.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triacetyloxy-6-methylsulfanyloxan-2-yl)methyl acetate is sourced from PubChem (CID 4601087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).