(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate

C13H14O6 — CID 85119856

IUPAC(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate
SMILESCC=Cc1oc(=O)c(COC(C)=O)c(OC)c1C=O
InChIInChI=1S/C13H14O6/c1-4-5-11-9(6-14)12(17-3)10(13(16)19-11)7-18-8(2)15/h4-6H,7H2,1-3H3
InChIKeyOEJSTEMKJGRPOJ-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.56
Rot. Bonds5

About (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate

(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate (PubChem CID 85119856) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate.

Molecular Properties

Compound Name(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate
PubChem CID85119856
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate
SMILESCC=Cc1oc(=O)c(COC(C)=O)c(OC)c1C=O
InChIInChI=1S/C13H14O6/c1-4-5-11-9(6-14)12(17-3)10(13(16)19-11)7-18-8(2)15/h4-6H,7H2,1-3H3
InChIKeyOEJSTEMKJGRPOJ-UHFFFAOYSA-N
XLogP1.56
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.56
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 (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate?
The IUPAC name of (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate (CID 85119856) is (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate.
What is the SMILES notation for (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate?
The canonical SMILES for (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate is CC=Cc1oc(=O)c(COC(C)=O)c(OC)c1C=O.
What is the InChIKey of (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate?
The InChIKey is OEJSTEMKJGRPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-4-5-11-9(6-14)12(17-3)10(13(16)19-11)7-18-8(2)15/h4-6H,7H2,1-3H3.
What are the key properties of (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate?
(5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate has a molecular weight of 266.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-4-methoxy-2-oxo-6-prop-1-enylpyran-3-yl)methyl acetate is sourced from PubChem (CID 85119856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).