8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

C25H26O6 — CID 162912592

IUPAC8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCc1c2c(c(O)c3c1OC(c1cc(O)cc(O)c1)CC3=O)C=CC(C)(C)O2
InChIInChI=1S/C25H26O6/c1-13(2)5-6-18-23-17(7-8-25(3,4)31-23)22(29)21-19(28)12-20(30-24(18)21)14-9-15(26)11-16(27)10-14/h5,7-11,20,26-27,29H,6,12H2,1-4H3
InChIKeyAORPIEJDBDRJNG-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.20
Rot. Bonds3

About 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one

8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one (PubChem CID 162912592) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one.

Molecular Properties

Compound Name8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID162912592
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
SMILESCC(C)=CCc1c2c(c(O)c3c1OC(c1cc(O)cc(O)c1)CC3=O)C=CC(C)(C)O2
InChIInChI=1S/C25H26O6/c1-13(2)5-6-18-23-17(7-8-25(3,4)31-23)22(29)21-19(28)12-20(30-24(18)21)14-9-15(26)11-16(27)10-14/h5,7-11,20,26-27,29H,6,12H2,1-4H3
InChIKeyAORPIEJDBDRJNG-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 ≤ 500422.48
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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Related Compounds

(8R)-8-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163087245
5-hydroxy-8-(8-hydroxy-2,2-dimethylchromen-6-yl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 14187657
8-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 12049756
(8R)-5-hydroxy-8-[4-hydroxy-3-methoxy-5-(3-methylbut-2-enyl)phenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163103639
5-hydroxy-8,8-dimethyl-6-(3-methylbut-2-enyl)-2-phenyl-2,3-dihydropyrano[2,3-h]chromen-4-one
CID 42607884
(2R)-5,7-dihydroxy-2-(8-hydroxy-2,2-dimethylchromen-6-yl)-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163060313
[3-acetyloxy-5-[(8S)-5-acetyloxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-6-oxo-7,8-dihydropyrano[3,2-g]chromen-8-yl]phenyl] acetate
CID 10076189
(2S)-2-(2,2-dimethylchromen-6-yl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162919555
(8S)-8-(2,6-dihydroxyphenyl)-5-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163005115
5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
CID 74819416
(3S,11R)-3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-enyl)-10,12,16-trioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one
CID 51542656
(7S)-5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 163052383

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one?
The IUPAC name of 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one (CID 162912592) is 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one.
What is the SMILES notation for 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one?
The canonical SMILES for 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one is CC(C)=CCc1c2c(c(O)c3c1OC(c1cc(O)cc(O)c1)CC3=O)C=CC(C)(C)O2.
What is the InChIKey of 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one?
The InChIKey is AORPIEJDBDRJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)5-6-18-23-17(7-8-25(3,4)31-23)22(29)21-19(28)12-20(30-24(18)21)14-9-15(26)11-16(27)10-14/h5,7-11,20,26-27,29H,6,12H2,1-4H3.
What are the key properties of 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one?
8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one has a molecular weight of 422.48 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 8-(3,5-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one is sourced from PubChem (CID 162912592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).