5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one

C13H14O6 — CID 53463846

IUPAC5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one
SMILESCOC1CC(c2c(O)ccc(C(C)=O)c2O)OC1=O
InChIInChI=1S/C13H14O6/c1-6(14)7-3-4-8(15)11(12(7)16)9-5-10(18-2)13(17)19-9/h3-4,9-10,15-16H,5H2,1-2H3
InChIKeyFTMZAUPTWYKXKM-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.30
Rot. Bonds3

About 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one

5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one (PubChem CID 53463846) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one.

Molecular Properties

Compound Name5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one
PubChem CID53463846
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one
SMILESCOC1CC(c2c(O)ccc(C(C)=O)c2O)OC1=O
InChIInChI=1S/C13H14O6/c1-6(14)7-3-4-8(15)11(12(7)16)9-5-10(18-2)13(17)19-9/h3-4,9-10,15-16H,5H2,1-2H3
InChIKeyFTMZAUPTWYKXKM-UHFFFAOYSA-N
XLogP1.30
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one?
The IUPAC name of 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one (CID 53463846) is 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one.
What is the SMILES notation for 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one?
The canonical SMILES for 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one is COC1CC(c2c(O)ccc(C(C)=O)c2O)OC1=O.
What is the InChIKey of 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one?
The InChIKey is FTMZAUPTWYKXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c1-6(14)7-3-4-8(15)11(12(7)16)9-5-10(18-2)13(17)19-9/h3-4,9-10,15-16H,5H2,1-2H3.
What are the key properties of 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one?
5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one has a molecular weight of 266.25 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-acetyl-2,6-dihydroxyphenyl)-3-methoxyoxolan-2-one is sourced from PubChem (CID 53463846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).