3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one

C20H18O6 — CID 626962

IUPAC3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILESCC(C)=CCc1c(O)c(O)c2oc(-c3ccccc3)c(O)c(=O)c2c1O
InChIInChI=1S/C20H18O6/c1-10(2)8-9-12-14(21)13-16(23)18(25)19(11-6-4-3-5-7-11)26-20(13)17(24)15(12)22/h3-8,21-22,24-25H,9H2,1-2H3
InChIKeyNJAZWJCUXUMCRY-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.79
Rot. Bonds3

About 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one

3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one (PubChem CID 626962) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one.

Molecular Properties

Compound Name3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
PubChem CID626962
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one
SMILESCC(C)=CCc1c(O)c(O)c2oc(-c3ccccc3)c(O)c(=O)c2c1O
InChIInChI=1S/C20H18O6/c1-10(2)8-9-12-14(21)13-16(23)18(25)19(11-6-4-3-5-7-11)26-20(13)17(24)15(12)22/h3-8,21-22,24-25H,9H2,1-2H3
InChIKeyNJAZWJCUXUMCRY-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': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The IUPAC name of 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one (CID 626962) is 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one.
What is the SMILES notation for 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The canonical SMILES for 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one is CC(C)=CCc1c(O)c(O)c2oc(-c3ccccc3)c(O)c(=O)c2c1O.
What is the InChIKey of 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
The InChIKey is NJAZWJCUXUMCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-10(2)8-9-12-14(21)13-16(23)18(25)19(11-6-4-3-5-7-11)26-20(13)17(24)15(12)22/h3-8,21-22,24-25H,9H2,1-2H3.
What are the key properties of 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one?
3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-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 3,5,7,8-tetrahydroxy-6-(3-methylbut-2-enyl)-2-phenylchromen-4-one is sourced from PubChem (CID 626962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).