3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

C20H20O6 — CID 14540008

IUPAC3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2
InChIInChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,19-23,25H,8H2,1-2H3
InChIKeyDLXOCNCDPKONDY-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.99
Rot. Bonds3

About 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (PubChem CID 14540008) has the molecular formula C20H20O6 and a molecular weight of 356.37 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
PubChem CID14540008
Molecular FormulaC20H20O6
Molecular Weight356.37 g/mol
Exact Mass356.13
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILESCC(C)=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2
InChIInChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,19-23,25H,8H2,1-2H3
InChIKeyDLXOCNCDPKONDY-UHFFFAOYSA-N
XLogP2.99
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 71473351
(2R,3R)-6-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 162856949
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(7-hydroxy-3,7-dimethyloct-2-enyl)-2,3-dihydrochromen-4-one
CID 74326242
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-(6-hydroxy-3,7-dimethylocta-2,7-dienyl)-2,3-dihydrochromen-4-one
CID 74326241
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2E)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
CID 24824764
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-[(2E,6R)-6-hydroxy-3,7-dimethylocta-2,7-dienyl]-2,3-dihydrochromen-4-one
CID 163189071
8-(3,7-dimethylocta-2,6-dienyl)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162917893
3,5-dihydroxy-7-(4-hydroxy-3-methylbut-2-enoxy)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 78088743
1,3,8,10b-tetrahydroxy-2-(3-methylbut-2-enyl)-5aH-[1]benzofuro[2,3-b]chromen-11-one
CID 74177091
(2R,3R)-6-[(3E)-4,8-dimethylnona-3,7-dienyl]-3,5,7-trihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163189698
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 54494857
(2S,3R)-3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-6-methyl-2,3-dihydrochromen-4-one
CID 162934558

Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one (CID 14540008) is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is CC(C)=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2.
What is the InChIKey of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
The InChIKey is DLXOCNCDPKONDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O6/c1-10(2)3-8-13-14(22)9-15-16(17(13)23)18(24)19(25)20(26-15)11-4-6-12(21)7-5-11/h3-7,9,19-23,25H,8H2,1-2H3.
What are the key properties of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one?
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one has a molecular weight of 356.37 g/mol, XLogP of 2.99, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 14540008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).