3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

C20H18O6 — CID 5318624

IUPAC3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12
InChIInChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
InChIKeyNADCVNHITZNGJU-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.79
Rot. Bonds3

About 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one

3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one (PubChem CID 5318624) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
PubChem CID5318624
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
SMILESCC(C)=CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12
InChIInChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3
InChIKeyNADCVNHITZNGJU-UHFFFAOYSA-N
XLogP3.79
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.79
H-Bond Donors ≤ 54
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 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one (CID 5318624) is 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one is CC(C)=CCc1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc12.
What is the InChIKey of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
The InChIKey is NADCVNHITZNGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10(2)3-8-13-14(22)9-15(23)16-17(24)18(25)19(26-20(13)16)11-4-6-12(21)7-5-11/h3-7,9,21-23,25H,8H2,1-2H3.
What are the key properties of 3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one?
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one has a molecular weight of 354.36 g/mol, XLogP of 3.79, 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)-8-(3-methylbut-2-enyl)chromen-4-one is sourced from PubChem (CID 5318624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).