5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one

C25H24O5 — CID 5459223

IUPAC5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCOc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1
InChIInChI=1S/C25H24O5/c1-15(2)10-12-28-17-7-5-16(6-8-17)19-14-29-21-13-20-18(9-11-25(3,4)30-20)23(26)22(21)24(19)27/h5-11,13-14,26H,12H2,1-4H3
InChIKeyOHVOXMFXCZKNPR-UHFFFAOYSA-N
MW404.46 g/mol
LogP5.69
Rot. Bonds4

About 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one

5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one (PubChem CID 5459223) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
PubChem CID5459223
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCOc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1
InChIInChI=1S/C25H24O5/c1-15(2)10-12-28-17-7-5-16(6-8-17)19-14-29-21-13-20-18(9-11-25(3,4)30-20)23(26)22(21)24(19)27/h5-11,13-14,26H,12H2,1-4H3
InChIKeyOHVOXMFXCZKNPR-UHFFFAOYSA-N
XLogP5.69
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 14237658
[3-acetyloxy-4-(5-acetyloxy-2,2-dimethyl-6-oxopyrano[3,2-g]chromen-7-yl)phenyl] acetate
CID 15082180
7-(3,7-dimethylocta-2,6-dienoxy)-5-hydroxy-3-(4-methoxyphenyl)chromen-4-one
CID 163053489
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
[4-[7-benzoyloxy-5-hydroxy-6-(3-methylbut-2-enyl)-4-oxochromen-3-yl]phenyl] benzoate
CID 11635295
3-(3-hydroxy-4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-4-one
CID 13467712
(2S)-5-hydroxy-2-(hydroxymethyl)-7-(4-hydroxyphenyl)-2-methyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
CID 162944058
7-ethoxy-3-(4-ethoxyphenyl)-5-hydroxy-6-methoxychromen-4-one
CID 46840811
7-(3,4-dihydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 101405688
[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
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
7-hydroxy-5-methoxy-8-(4-methoxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 163039126

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one?
The IUPAC name of 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one (CID 5459223) is 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one?
The canonical SMILES for 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one is CC(C)=CCOc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1.
What is the InChIKey of 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one?
The InChIKey is OHVOXMFXCZKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O5/c1-15(2)10-12-28-17-7-5-16(6-8-17)19-14-29-21-13-20-18(9-11-25(3,4)30-20)23(26)22(21)24(19)27/h5-11,13-14,26H,12H2,1-4H3.
What are the key properties of 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one?
5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one has a molecular weight of 404.46 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2-dimethyl-7-[4-(3-methylbut-2-enoxy)phenyl]pyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 5459223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).