[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate

C12H18O6 — CID 132850629

IUPAC[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate
SMILESCO[C@]1(C=O)O[C@@H](C=O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H18O6/c1-7-10(5-13)18-12(6-14,16-4)8(2)11(7)17-9(3)15/h5-8,10-11H,1-4H3/t7-,8-,10+,11-,12-/m1/s1
InChIKeyXZTKLSOFGYRLPC-LRBIJROPSA-N
MW258.27 g/mol
LogP0.33
Rot. Bonds4

About [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate

[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate (PubChem CID 132850629) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate
PubChem CID132850629
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate
SMILESCO[C@]1(C=O)O[C@@H](C=O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C12H18O6/c1-7-10(5-13)18-12(6-14,16-4)8(2)11(7)17-9(3)15/h5-8,10-11H,1-4H3/t7-,8-,10+,11-,12-/m1/s1
InChIKeyXZTKLSOFGYRLPC-LRBIJROPSA-N
XLogP0.33
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate (CID 132850629) is [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate is CO[C@]1(C=O)O[C@@H](C=O)[C@@H](C)[C@@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate?
The InChIKey is XZTKLSOFGYRLPC-LRBIJROPSA-N. The full InChI is InChI=1S/C12H18O6/c1-7-10(5-13)18-12(6-14,16-4)8(2)11(7)17-9(3)15/h5-8,10-11H,1-4H3/t7-,8-,10+,11-,12-/m1/s1.
What are the key properties of [(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate?
[(2S,3R,4R,5S,6R)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate has a molecular weight of 258.27 g/mol, XLogP of 0.33, 4 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)-2,6-diformyl-2-methoxy-3,5-dimethyloxan-4-yl] acetate is sourced from PubChem (CID 132850629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).