4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one

C17H18O4 — CID 10708344

IUPAC4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
SMILESCc1cc(=O)oc2cc(OC3CC(C)CCC3=O)ccc12
InChIInChI=1S/C17H18O4/c1-10-3-6-14(18)16(7-10)20-12-4-5-13-11(2)8-17(19)21-15(13)9-12/h4-5,8-10,16H,3,6-7H2,1-2H3
InChIKeyHOWUEWAXSNPYPM-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.24
Rot. Bonds2

About 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one

4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one (PubChem CID 10708344) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one.

Molecular Properties

Compound Name4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
PubChem CID10708344
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
SMILESCc1cc(=O)oc2cc(OC3CC(C)CCC3=O)ccc12
InChIInChI=1S/C17H18O4/c1-10-3-6-14(18)16(7-10)20-12-4-5-13-11(2)8-17(19)21-15(13)9-12/h4-5,8-10,16H,3,6-7H2,1-2H3
InChIKeyHOWUEWAXSNPYPM-UHFFFAOYSA-N
XLogP3.24
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

7-(4-hydroxythian-2-yl)oxy-4-methylchromen-2-one
CID 142894149
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
7-[(2S,3S,4R,6S)-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510863
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 854707
2-(4-methyl-2-oxochromen-7-yl)oxycyclohexane-1-carbonitrile
CID 43292403
7-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-methylchromen-2-one;methanol
CID 160690147
7-[(2S,3R,4S,6S)-3-hydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]oxy-4-methylchromen-2-one
CID 167510910
4-methyl-7-[(3R,4S,5S)-3,4,5-trihydroxythian-2-yl]oxychromen-2-one
CID 90901023
[(2S,3R,4R,5S,6S)-5-acetyloxy-2,3-dimethyl-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-4-yl] acetate
CID 170274597
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one?
The IUPAC name of 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one (CID 10708344) is 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one.
What is the SMILES notation for 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one?
The canonical SMILES for 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one is Cc1cc(=O)oc2cc(OC3CC(C)CCC3=O)ccc12.
What is the InChIKey of 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one?
The InChIKey is HOWUEWAXSNPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4/c1-10-3-6-14(18)16(7-10)20-12-4-5-13-11(2)8-17(19)21-15(13)9-12/h4-5,8-10,16H,3,6-7H2,1-2H3.
What are the key properties of 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one?
4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one has a molecular weight of 286.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one is sourced from PubChem (CID 10708344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).