2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one

C21H20O6 — CID 162888095

IUPAC2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one
SMILESCC(C)=CCc1c(-c2oc3cc(O)c(C)cc3c(=O)c2O)ccc(O)c1O
InChIInChI=1S/C21H20O6/c1-10(2)4-5-12-13(6-7-15(22)18(12)24)21-20(26)19(25)14-8-11(3)16(23)9-17(14)27-21/h4,6-9,22-24,26H,5H2,1-3H3
InChIKeyMDNYVQDDJXPPGW-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.10
Rot. Bonds3

About 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one

2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one (PubChem CID 162888095) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one.

Molecular Properties

Compound Name2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one
PubChem CID162888095
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one
SMILESCC(C)=CCc1c(-c2oc3cc(O)c(C)cc3c(=O)c2O)ccc(O)c1O
InChIInChI=1S/C21H20O6/c1-10(2)4-5-12-13(6-7-15(22)18(12)24)21-20(26)19(25)14-8-11(3)16(23)9-17(14)27-21/h4,6-9,22-24,26H,5H2,1-3H3
InChIKeyMDNYVQDDJXPPGW-UHFFFAOYSA-N
XLogP4.10
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.10
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 24825781
3,5,7-trihydroxy-6-(3-methylbut-2-enyl)-2-(4-methylphenyl)chromen-4-one
CID 163585997
2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,4-dihydroxyphenyl]-5,7-dihydroxy-3-methoxychromen-4-one
CID 53363478
1,3,6-trihydroxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 26250237
1,3,6-trihydroxy-2,5-bis(3-methylbut-2-enyl)xanthen-9-one
CID 70692085
2-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-3,5,7-trihydroxy-6-(3-methylbut-2-enyl)chromen-4-one
CID 10343070
1,3,8-trihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[2,3-b]chromen-11-one
CID 14309761
2-(2,4-dihydroxyphenyl)-3-(3,7-dimethylocta-2,6-dienyl)-7-hydroxychromen-4-one
CID 71438276
3,6-dimethyl-2-(3-methylbut-2-enyl)-1-benzofuran-5-ol
CID 10398970
1,3,6-trihydroxy-5-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
CID 14886043
3-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethylchromen-4-one
CID 56946608
2-(4,5-dihydroxy-2-methoxyphenyl)-5,7-dihydroxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
CID 162944028

Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one?
The IUPAC name of 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one (CID 162888095) is 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one.
What is the SMILES notation for 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one?
The canonical SMILES for 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one is CC(C)=CCc1c(-c2oc3cc(O)c(C)cc3c(=O)c2O)ccc(O)c1O.
What is the InChIKey of 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one?
The InChIKey is MDNYVQDDJXPPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-10(2)4-5-12-13(6-7-15(22)18(12)24)21-20(26)19(25)14-8-11(3)16(23)9-17(14)27-21/h4,6-9,22-24,26H,5H2,1-3H3.
What are the key properties of 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one?
2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one has a molecular weight of 368.39 g/mol, XLogP of 4.10, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydroxy-2-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-6-methylchromen-4-one is sourced from PubChem (CID 162888095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).