5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one

C25H26O6 — CID 74819416

IUPAC5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3
InChIKeyMKFGDBFFGQCOGU-UHFFFAOYSA-N
MW422.48 g/mol
LogP5.20
Rot. Bonds3

About 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one

5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one (PubChem CID 74819416) has the molecular formula C25H26O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
PubChem CID74819416
Molecular FormulaC25H26O6
Molecular Weight422.48 g/mol
Exact Mass422.17
IUPAC Name5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)c2c1OC(C)(C)C=C2
InChIInChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3
InChIKeyMKFGDBFFGQCOGU-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

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
(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
(2R)-5,7-dihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 26250142
3-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-6,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 162909893
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
(2S)-2-[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 6440408
(2S)-2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)-5-(2-methylprop-1-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 132988954
(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
(2S)-2-[3,4-dimethoxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162789454
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
(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
(2R)-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-8,8-dimethyl-2,3-dihydropyrano[2,3-f]chromen-4-one
CID 100967920

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one (CID 74819416) is 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one is CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)c2c1OC(C)(C)C=C2.
What is the InChIKey of 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one?
The InChIKey is MKFGDBFFGQCOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O6/c1-13(2)5-6-14-9-17(23(29)16-7-8-25(3,4)31-24(14)16)20-12-19(28)22-18(27)10-15(26)11-21(22)30-20/h5,7-11,20,26-27,29H,6,12H2,1-4H3.
What are the key properties of 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one?
5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-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 5,7-dihydroxy-2-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 74819416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).