3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one

C25H26O5 — CID 74819190

IUPAC3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
SMILESCC(C)=CCc1c(O)c(C(=O)C=Cc2ccc(O)cc2O)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H26O5/c1-15(2)5-9-19-23(29)20(13-17-11-12-25(3,4)30-24(17)19)21(27)10-7-16-6-8-18(26)14-22(16)28/h5-8,10-14,26,28-29H,9H2,1-4H3
InChIKeyXTHINBCPCUAECJ-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.39
Rot. Bonds5

About 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one

3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one (PubChem CID 74819190) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
PubChem CID74819190
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Name3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
SMILESCC(C)=CCc1c(O)c(C(=O)C=Cc2ccc(O)cc2O)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C25H26O5/c1-15(2)5-9-19-23(29)20(13-17-11-12-25(3,4)30-24(17)19)21(27)10-7-16-6-8-18(26)14-22(16)28/h5-8,10-14,26,28-29H,9H2,1-4H3
InChIKeyXTHINBCPCUAECJ-UHFFFAOYSA-N
XLogP5.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-3-phenylprop-2-en-1-one
CID 42607519
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
7-hydroxy-8-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2,2-dimethyl-6-(3-methylbut-2-enyl)chromen-5-olate
CID 25245323
8-[3-(2,4-dihydroxyphenyl)-2,5,6-trihydroxyphenyl]-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 85148864
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
3-(2,4-dihydroxyphenyl)-10-hydroxy-7,7-dimethyl-5-(3-methylbut-2-enyl)pyrano[2,3-g]chromen-4-one
CID 163030793
(E)-3-(1,3-benzodioxol-5-yl)-1-[5-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one
CID 102511796
[5,7-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-phenylmethanone
CID 91993519
(7R,8R)-7-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
CID 162821291
(E)-1-[2,4-dihydroxy-3-(5-methyl-2-prop-1-en-2-ylhex-4-enyl)phenyl]-3-(2,4-dihydroxyphenyl)prop-2-en-1-one
CID 6247097
(5,7-dihydroxy-2,2-dimethylchromen-8-yl)-[3-hydroxy-2-(3-methylbut-2-enyl)phenyl]methanone
CID 10523817
(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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
The IUPAC name of 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one (CID 74819190) is 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
The canonical SMILES for 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one is CC(C)=CCc1c(O)c(C(=O)C=Cc2ccc(O)cc2O)cc2c1OC(C)(C)C=C2.
What is the InChIKey of 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
The InChIKey is XTHINBCPCUAECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26O5/c1-15(2)5-9-19-23(29)20(13-17-11-12-25(3,4)30-24(17)19)21(27)10-7-16-6-8-18(26)14-22(16)28/h5-8,10-14,26,28-29H,9H2,1-4H3.
What are the key properties of 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one?
3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one has a molecular weight of 406.48 g/mol, XLogP of 5.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxyphenyl)-1-[7-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]prop-2-en-1-one is sourced from PubChem (CID 74819190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).