8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one

C12H16O4 — CID 4712237

IUPAC8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCC(=O)C1C(O)CCC2C(C)=CC(=O)OC21
InChIInChI=1S/C12H16O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h5,8-9,11-12,14H,3-4H2,1-2H3
InChIKeyYZYVXLRLRMLNQI-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.83
Rot. Bonds1

About 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one

8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one (PubChem CID 4712237) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one.

Molecular Properties

Compound Name8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one
PubChem CID4712237
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCC(=O)C1C(O)CCC2C(C)=CC(=O)OC21
InChIInChI=1S/C12H16O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h5,8-9,11-12,14H,3-4H2,1-2H3
InChIKeyYZYVXLRLRMLNQI-UHFFFAOYSA-N
XLogP0.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The IUPAC name of 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one (CID 4712237) is 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one.
What is the SMILES notation for 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The canonical SMILES for 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one is CC(=O)C1C(O)CCC2C(C)=CC(=O)OC21.
What is the InChIKey of 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The InChIKey is YZYVXLRLRMLNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h5,8-9,11-12,14H,3-4H2,1-2H3.
What are the key properties of 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one has a molecular weight of 224.26 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7-hydroxy-4-methyl-4a,5,6,7,8,8a-hexahydrochromen-2-one is sourced from PubChem (CID 4712237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).