3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one

C25H26O6 — CID 11964495

IUPAC3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESCC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)OCC(c1ccc(O)cc1O)C2=O
InChIInChI=1S/C25H26O6/c1-13(2)5-7-16-21(28)20-22(29)18(15-8-6-14(26)11-19(15)27)12-30-24(20)17-9-10-25(3,4)31-23(16)17/h5-6,8-11,18,26-28H,7,12H2,1-4H3
InChIKeyJFNOODAWRZYNPU-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.86
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one

3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one (PubChem CID 11964495) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
PubChem CID11964495
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one
SMILESCC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)OCC(c1ccc(O)cc1O)C2=O
InChIInChI=1S/C25H26O6/c1-13(2)5-7-16-21(28)20-22(29)18(15-8-6-14(26)11-19(15)27)12-30-24(20)17-9-10-25(3,4)31-23(16)17/h5-6,8-11,18,26-28H,7,12H2,1-4H3
InChIKeyJFNOODAWRZYNPU-UHFFFAOYSA-N
XLogP4.86
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one (CID 11964495) is 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one is CC(C)=CCc1c(O)c2c(c3c1OC(C)(C)C=C3)OCC(c1ccc(O)cc1O)C2=O.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one?
The InChIKey is JFNOODAWRZYNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)5-7-16-21(28)20-22(29)18(15-8-6-14(26)11-19(15)27)12-30-24(20)17-9-10-25(3,4)31-23(16)17/h5-6,8-11,18,26-28H,7,12H2,1-4H3.
What are the key properties of 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one?
3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one has a molecular weight of 422.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 11964495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).