2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one

C25H25NO5 — CID 164979266

IUPAC2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one
SMILESCC(C)=CCc1c2c(c3occ(-c4cc(=O)c(C)c[nH]4)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C25H25NO5/c1-13(2)6-7-15-21(28)20-22(29)17(18-10-19(27)14(3)11-26-18)12-30-24(20)16-8-9-25(4,5)31-23(15)16/h6,8-12,28H,7H2,1-5H3,(H,26,27)
InChIKeyKEUVNVNPIXXHBK-UHFFFAOYSA-N
MW419.48 g/mol
LogP4.86
Rot. Bonds3

About 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one

2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one (PubChem CID 164979266) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one
PubChem CID164979266
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one
SMILESCC(C)=CCc1c2c(c3occ(-c4cc(=O)c(C)c[nH]4)c(=O)c3c1O)C=CC(C)(C)O2
InChIInChI=1S/C25H25NO5/c1-13(2)6-7-15-21(28)20-22(29)17(18-10-19(27)14(3)11-26-18)12-30-24(20)16-8-9-25(4,5)31-23(15)16/h6,8-12,28H,7H2,1-5H3,(H,26,27)
InChIKeyKEUVNVNPIXXHBK-UHFFFAOYSA-N
XLogP4.86
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
5-hydroxy-7-(5-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 163094428
6-(2-aminoethyl)-5-hydroxy-3-(3-hydroxy-4-methylphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one;6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one;6-[2-(dimethylamino)ethyl]-5-hydroxy-3-(3-hydroxy-4-methylphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one;5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-3-(2-methylidene-1,3-dihydroindol-5-yl)pyrano[2,3-h]chromen-4-one
CID 165096920
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 162944058
3-(3,4-dihydroxyphenyl)-6-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-8,8-dimethylpyrano[2,3-h]chromen-4-one;5-(3,4-dihydroxyphenyl)-9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-12,12-dimethyl-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one;3-(3,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;6-[(3,3-dimethyloxiran-2-yl)methyl]-5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one;9-[(3,3-dimethyloxiran-2-yl)methyl]-8-hydroxy-5-(4-hydroxyphenyl)-12,12-dimethyl-3,11,14-trioxatetracyclo[8.5.0.02,7.013,15]pentadeca-1(10),2(7),4,8-tetraen-6-one;5-hydroxy-3-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one;methane
CID 165094485
5-hydroxy-2-(4-hydroxyphenyl)-8,8-dimethyl-6-(3-methylbut-2-enyl)pyrano[2,3-h]chromen-4-one
CID 15677604
[2-acetyloxy-4-[5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxopyrano[3,2-g]chromen-7-yl]phenyl] acetate
CID 162994063
10,22-dihydroxy-7,7,18,18-tetramethyl-15-(3-methylbut-2-enyl)-8,13,17-trioxapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(14),3(12),4(9),5,10,15,19,21-octaen-2-one
CID 162891523
5-[6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-4-oxopyrano[2,3-h]chromen-3-yl]-1,3-dihydrobenzimidazol-2-one
CID 147617645
6-[2-(dimethylamino)ethyl]-5-hydroxy-8,8-dimethyl-3-(4-methylphenyl)pyrano[2,3-h]chromen-4-one
CID 164969075
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 14237658

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one?
The IUPAC name of 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one (CID 164979266) is 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one.
What is the SMILES notation for 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one?
The canonical SMILES for 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one is CC(C)=CCc1c2c(c3occ(-c4cc(=O)c(C)c[nH]4)c(=O)c3c1O)C=CC(C)(C)O2.
What is the InChIKey of 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one?
The InChIKey is KEUVNVNPIXXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-13(2)6-7-15-21(28)20-22(29)17(18-10-19(27)14(3)11-26-18)12-30-24(20)16-8-9-25(4,5)31-23(15)16/h6,8-12,28H,7H2,1-5H3,(H,26,27).
What are the key properties of 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one?
2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one has a molecular weight of 419.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-4-oxopyrano[2,3-h]chromen-3-yl]-5-methyl-1H-pyridin-4-one is sourced from PubChem (CID 164979266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).