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

C11H16O3 — CID 54746323

IUPAC4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCC1CC2OC(=O)C=C(O)C2CC1C
InChIInChI=1S/C11H16O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h5-8,10,12H,3-4H2,1-2H3
InChIKeyLKJIYUKAFZIAPX-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.04
Rot. Bonds

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

4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one (PubChem CID 54746323) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one.

Molecular Properties

Compound Name4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one
PubChem CID54746323
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one
SMILESCC1CC2OC(=O)C=C(O)C2CC1C
InChIInChI=1S/C11H16O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h5-8,10,12H,3-4H2,1-2H3
InChIKeyLKJIYUKAFZIAPX-UHFFFAOYSA-N
XLogP2.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The IUPAC name of 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one (CID 54746323) is 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one.
What is the SMILES notation for 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The canonical SMILES for 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one is CC1CC2OC(=O)C=C(O)C2CC1C.
What is the InChIKey of 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
The InChIKey is LKJIYUKAFZIAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-6-3-8-9(12)5-11(13)14-10(8)4-7(6)2/h5-8,10,12H,3-4H2,1-2H3.
What are the key properties of 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one?
4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one has a molecular weight of 196.25 g/mol, XLogP of 2.04, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6,7-dimethyl-4a,5,6,7,8,8a-hexahydrochromen-2-one is sourced from PubChem (CID 54746323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).