5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one

C15H18O4 — CID 91580224

IUPAC5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one
SMILESCOC1C(C=CC(C)=O)=CCC2OC(C)=CC(=O)C21
InChIInChI=1S/C15H18O4/c1-9(16)4-5-11-6-7-13-14(15(11)18-3)12(17)8-10(2)19-13/h4-6,8,13-15H,7H2,1-3H3
InChIKeyWOKLPEJHHLJGMG-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.96
Rot. Bonds3

About 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one

5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one (PubChem CID 91580224) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one.

Molecular Properties

Compound Name5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one
PubChem CID91580224
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one
SMILESCOC1C(C=CC(C)=O)=CCC2OC(C)=CC(=O)C21
InChIInChI=1S/C15H18O4/c1-9(16)4-5-11-6-7-13-14(15(11)18-3)12(17)8-10(2)19-13/h4-6,8,13-15H,7H2,1-3H3
InChIKeyWOKLPEJHHLJGMG-UHFFFAOYSA-N
XLogP1.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(7S,8R,8aS)-8-hydroxy-7-methyl-3-[(E)-prop-1-enyl]-1,7,8,8a-tetrahydroisochromen-6-one
CID 70689875
Berkazaphilone A
CID 57379196
2,3-dihydro-2,3,5-trimethyl-6-(1-methyl-1-butenyl)-4H-pyran-4-one
CID 14477211
(2s)-2,3-Dihydro-7-hydroxy-6-methyl-2-[(e)-prop-1-enyl]-chroman-4-one
CID 145945611
6-[(E)-but-1-enyl]-2,3,5-trimethyl-2,3-dihydropyran-4-one
CID 21286950
2,3-dihydro-2,3,5-trimethyl-6-(3-methyl-1-propenyl)-4H-pyran-4-one
CID 53841034
2,3,5-Trimethyl-6-pent-2-en-2-yl-2,3-dihydropyran-4-one
CID 54478558
3-Methyl-1-(oxomethylidene)-3,4-dihydroisochromene-5,8-dione
CID 56634047
3-Methyl-4a,8a-dihydrochromen-4-one
CID 57887871
2-Methyl-4a,8a-dihydrochromen-4-one
CID 57887952
(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one
CID 70400960
2,3,5-Tris(3-methylbut-1-enyl)-2,3-dihydropyran-4-one
CID 70400962

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one?
The IUPAC name of 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one (CID 91580224) is 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one.
What is the SMILES notation for 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one?
The canonical SMILES for 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one is COC1C(C=CC(C)=O)=CCC2OC(C)=CC(=O)C21.
What is the InChIKey of 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one?
The InChIKey is WOKLPEJHHLJGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9(16)4-5-11-6-7-13-14(15(11)18-3)12(17)8-10(2)19-13/h4-6,8,13-15H,7H2,1-3H3.
What are the key properties of 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one?
5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one has a molecular weight of 262.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-2-methyl-6-(3-oxobut-1-enyl)-4a,5,8,8a-tetrahydrochromen-4-one is sourced from PubChem (CID 91580224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).