3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one

C25H24O6 — CID 163030793

IUPAC3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
SMILESCC(C)=CCc1c2c(c(O)c3occ(-c4ccc(O)cc4O)c(=O)c13)C=CC(C)(C)O2
InChIInChI=1S/C25H24O6/c1-13(2)5-7-16-20-21(28)18(15-8-6-14(26)11-19(15)27)12-30-24(20)22(29)17-9-10-25(3,4)31-23(16)17/h5-6,8-12,26-27,29H,7H2,1-4H3
InChIKeyMOERHLHLFZAAMY-UHFFFAOYSA-N
MW420.46 g/mol
LogP5.27
Rot. Bonds3

About 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one

3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one (PubChem CID 163030793) has the molecular formula C25H24O6 and a molecular weight of 420.46 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
PubChem CID163030793
Molecular FormulaC25H24O6
Molecular Weight420.46 g/mol
Exact Mass420.16
IUPAC Name3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
SMILESCC(C)=CCc1c2c(c(O)c3occ(-c4ccc(O)cc4O)c(=O)c13)C=CC(C)(C)O2
InChIInChI=1S/C25H24O6/c1-13(2)5-7-16-20-21(28)18(15-8-6-14(26)11-19(15)27)12-30-24(20)22(29)17-9-10-25(3,4)31-23(16)17/h5-6,8-12,26-27,29H,7H2,1-4H3
InChIKeyMOERHLHLFZAAMY-UHFFFAOYSA-N
XLogP5.27
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.46
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
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
5,9-dihydroxy-2,2-dimethyl-12-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
CID 163084181
(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-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethylpyrano[3,2-g]chromen-6-one
CID 14237658
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
3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2R)-2-hydroxy-3-methylbut-3-enyl]-8-(3-methylbut-2-enyl)chromen-4-one
CID 163090353
(7R)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044003
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
(7S)-7-(2,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163044002
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one (CID 163030793) is 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one is CC(C)=CCc1c2c(c(O)c3occ(-c4ccc(O)cc4O)c(=O)c13)C=CC(C)(C)O2.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one?
The InChIKey is MOERHLHLFZAAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O6/c1-13(2)5-7-16-20-21(28)18(15-8-6-14(26)11-19(15)27)12-30-24(20)22(29)17-9-10-25(3,4)31-23(16)17/h5-6,8-12,26-27,29H,7H2,1-4H3.
What are the key properties of 3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one?
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one has a molecular weight of 420.46 g/mol, XLogP of 5.27, 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)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one is sourced from PubChem (CID 163030793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).