2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

C25H28O6 — CID 42608052

IUPAC2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCC(C)=CCC1Cc2c(cc(O)c3c2OC(c2ccc(O)cc2O)CC3=O)OC1(C)C
InChIInChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3
InChIKeyCYGYKDZFDJECKM-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.20
Rot. Bonds3

About 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one

2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (PubChem CID 42608052) has the molecular formula C25H28O6 and a molecular weight of 424.49 g/mol. Its IUPAC name is 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.

Molecular Properties

Compound Name2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
PubChem CID42608052
Molecular FormulaC25H28O6
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one
SMILESCC(C)=CCC1Cc2c(cc(O)c3c2OC(c2ccc(O)cc2O)CC3=O)OC1(C)C
InChIInChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3
InChIKeyCYGYKDZFDJECKM-UHFFFAOYSA-N
XLogP5.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.20
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 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The IUPAC name of 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one (CID 42608052) is 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one.
What is the SMILES notation for 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The canonical SMILES for 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is CC(C)=CCC1Cc2c(cc(O)c3c2OC(c2ccc(O)cc2O)CC3=O)OC1(C)C.
What is the InChIKey of 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
The InChIKey is CYGYKDZFDJECKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28O6/c1-13(2)5-6-14-9-17-22(31-25(14,3)4)12-20(29)23-19(28)11-21(30-24(17)23)16-8-7-15(26)10-18(16)27/h5,7-8,10,12,14,21,26-27,29H,6,9,11H2,1-4H3.
What are the key properties of 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one?
2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one has a molecular weight of 424.49 g/mol, XLogP of 5.20, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dihydroxyphenyl)-5-hydroxy-8,8-dimethyl-9-(3-methylbut-2-enyl)-2,3,9,10-tetrahydropyrano[2,3-h]chromen-4-one is sourced from PubChem (CID 42608052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).