[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate

C13H22O6 — CID 15705276

IUPAC[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C13H22O6/c1-6-7-17-13-12(16-5)11(15-4)10(8(2)18-13)19-9(3)14/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13+/m0/s1
InChIKeyGLYGDYQSCGZTKB-ZYJFBCHUSA-N
MW274.31 g/mol
LogP0.90
Rot. Bonds6

About [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate

[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate (PubChem CID 15705276) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
PubChem CID15705276
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate
SMILESC=CCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]1OC
InChIInChI=1S/C13H22O6/c1-6-7-17-13-12(16-5)11(15-4)10(8(2)18-13)19-9(3)14/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13+/m0/s1
InChIKeyGLYGDYQSCGZTKB-ZYJFBCHUSA-N
XLogP0.90
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate (CID 15705276) is [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate is C=CCO[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@@H](OC)[C@@H]1OC.
What is the InChIKey of [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
The InChIKey is GLYGDYQSCGZTKB-ZYJFBCHUSA-N. The full InChI is InChI=1S/C13H22O6/c1-6-7-17-13-12(16-5)11(15-4)10(8(2)18-13)19-9(3)14/h6,8,10-13H,1,7H2,2-5H3/t8-,10+,11+,12-,13+/m0/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate?
[(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate has a molecular weight of 274.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S,6R)-4,5-dimethoxy-2-methyl-6-prop-2-enoxyoxan-3-yl] acetate is sourced from PubChem (CID 15705276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).