4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one

C12H16O2 — CID 172645661

IUPAC4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one
SMILESCC1=CC2=C(C(C)CC(=O)O2)C(C)C1
InChIInChI=1S/C12H16O2/c1-7-4-8(2)12-9(3)6-11(13)14-10(12)5-7/h5,8-9H,4,6H2,1-3H3
InChIKeyQZWMRORLFFMGRS-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.81
Rot. Bonds

About 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one

4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one (PubChem CID 172645661) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one.

Molecular Properties

Compound Name4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one
PubChem CID172645661
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one
SMILESCC1=CC2=C(C(C)CC(=O)O2)C(C)C1
InChIInChI=1S/C12H16O2/c1-7-4-8(2)12-9(3)6-11(13)14-10(12)5-7/h5,8-9H,4,6H2,1-3H3
InChIKeyQZWMRORLFFMGRS-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Violapyrone D
CID 72947853
(9S)-9-methyl-1-methylidene-3-prop-1-en-2-yl-6,7,8,9-tetrahydro-2-benzoxepin-5-one
CID 90475018
CID 146684008
CID 146684008
3-(Cyclohexylmethyl)-4-hydroxy-6-methylpyran-2-one
CID 145951440
3-(2-Cyclohexylethyl)-4-hydroxy-6-methylpyran-2-one
CID 145957524
Photopyrone D
CID 71576813
Photopyrone B
CID 71576815
methyl (4R,4aS,8aS)-4-methyl-2-(2-methylpropyl)-4a,5,6,8a-tetrahydro-4H-chromene-7-carboxylate
CID 101635417
(5S,5aR,9aR)-1,5,8-trimethyl-5a,6,7,9a-tetrahydro-5H-benzo[e][1]benzofuran-2-one
CID 162789903
3-Cyclohexyl-4-hydroxy-6-methylpyran-2-one
CID 85558326
4-Hydroxy-3-methyl-6-(5-methyl-6-oxoheptyl)pyran-2-one
CID 163061654
4-Methoxy-3-methyl-6-(5-methylheptyl)pyran-2-one
CID 163108763

Frequently Asked Questions

What is the IUPAC name of 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one?
The IUPAC name of 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one (CID 172645661) is 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one.
What is the SMILES notation for 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one?
The canonical SMILES for 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one is CC1=CC2=C(C(C)CC(=O)O2)C(C)C1.
What is the InChIKey of 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one?
The InChIKey is QZWMRORLFFMGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-7-4-8(2)12-9(3)6-11(13)14-10(12)5-7/h5,8-9H,4,6H2,1-3H3.
What are the key properties of 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one?
4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,7-trimethyl-3,4,5,6-tetrahydrochromen-2-one is sourced from PubChem (CID 172645661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).