3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one

C11H12O4 — CID 121221008

IUPAC3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
SMILESCC(=O)c1c(O)c2c(oc1=O)CCCC2
InChIInChI=1S/C11H12O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h13H,2-5H2,1H3
InChIKeyMZZBJKCJKAVKBF-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.43
Rot. Bonds1

About 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one

3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one (PubChem CID 121221008) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
PubChem CID121221008
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one
SMILESCC(=O)c1c(O)c2c(oc1=O)CCCC2
InChIInChI=1S/C11H12O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h13H,2-5H2,1H3
InChIKeyMZZBJKCJKAVKBF-UHFFFAOYSA-N
XLogP1.43
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one (CID 121221008) is 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one is CC(=O)c1c(O)c2c(oc1=O)CCCC2.
What is the InChIKey of 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
The InChIKey is MZZBJKCJKAVKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-6(12)9-10(13)7-4-2-3-5-8(7)15-11(9)14/h13H,2-5H2,1H3.
What are the key properties of 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one?
3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one has a molecular weight of 208.21 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5,6,7,8-tetrahydrochromen-2-one is sourced from PubChem (CID 121221008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).