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

C15H22O9 — CID 135032770

IUPAC[(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(21-7)6-20-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14-,15+/m0/s1
InChIKeyQKKXSJWZEYVUQU-HVKBRFELSA-N
MW346.33 g/mol
LogP0.13
Rot. Bonds5

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

[(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate (PubChem CID 135032770) has the molecular formula C15H22O9 and a molecular weight of 346.33 g/mol. Its IUPAC name is [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
PubChem CID135032770
Molecular FormulaC15H22O9
Molecular Weight346.33 g/mol
Exact Mass346.13
IUPAC Name[(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate
SMILESCC(=O)OCC1O[C@@H](C)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(21-7)6-20-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14-,15+/m0/s1
InChIKeyQKKXSJWZEYVUQU-HVKBRFELSA-N
XLogP0.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-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 [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
The IUPAC name of [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate (CID 135032770) is [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@@H](C)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
The InChIKey is QKKXSJWZEYVUQU-HVKBRFELSA-N. The full InChI is InChI=1S/C15H22O9/c1-7-13(22-9(3)17)15(24-11(5)19)14(23-10(4)18)12(21-7)6-20-8(2)16/h7,12-15H,6H2,1-5H3/t7-,12?,13?,14-,15+/m0/s1.
What are the key properties of [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate?
[(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate has a molecular weight of 346.33 g/mol, XLogP of 0.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 135032770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).