3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one

C21H22O7 — CID 11494753

IUPAC3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
SMILESCOc1ccc(C2(O)COc3c(ccc(O)c3CC=C(C)C)C2=O)c(O)c1O
InChIInChI=1S/C21H22O7/c1-11(2)4-5-12-15(22)8-6-13-19(12)28-10-21(26,20(13)25)14-7-9-16(27-3)18(24)17(14)23/h4,6-9,22-24,26H,5,10H2,1-3H3
InChIKeyRWAFKANBZVVJAJ-UHFFFAOYSA-N
MW386.40 g/mol
LogP2.78
Rot. Bonds4

About 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one

3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one (PubChem CID 11494753) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one.

Molecular Properties

Compound Name3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
PubChem CID11494753
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one
SMILESCOc1ccc(C2(O)COc3c(ccc(O)c3CC=C(C)C)C2=O)c(O)c1O
InChIInChI=1S/C21H22O7/c1-11(2)4-5-12-15(22)8-6-13-19(12)28-10-21(26,20(13)25)14-7-9-16(27-3)18(24)17(14)23/h4,6-9,22-24,26H,5,10H2,1-3H3
InChIKeyRWAFKANBZVVJAJ-UHFFFAOYSA-N
XLogP2.78
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942050
(3S)-3,5,7-trihydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-2H-chromen-4-one
CID 162942051
7-hydroxy-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 56681260
(3S)-3-[2,3-dihydroxy-4-methoxy-5-(3-methylbut-2-enyl)phenyl]-3,7-dihydroxy-2H-chromen-4-one
CID 100956084
9-hydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6a,12a-dihydro-6H-chromeno[3,4-b]chromen-12-one
CID 4303568
7-hydroxy-5-methoxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 142452031
7-hydroxy-3-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-2,3-dihydrochromen-4-one
CID 163086665
5,7-dihydroxy-2-[3-hydroxy-4-methoxy-2-(3-methylbut-2-enyl)phenyl]-6-(3-methylbut-2-enyl)chromen-4-one
CID 21147603
(6aS,11aS,11bS)-6a,11b-dihydroxy-9-methoxy-10-(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromen-3-one
CID 162999851
3-hydroxy-3-(2-hydroxy-4-methoxyphenyl)-7-methoxy-2H-chromen-4-one
CID 151487704
(6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6,11a-dihydro-[1]benzofuro[3,2-c]chromene-3,6a-diol
CID 162854440
3-bromo-6-methoxy-2-(3-methylbut-2-enyl)phenol
CID 171049127

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one?
The IUPAC name of 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one (CID 11494753) is 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one.
What is the SMILES notation for 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one?
The canonical SMILES for 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one is COc1ccc(C2(O)COc3c(ccc(O)c3CC=C(C)C)C2=O)c(O)c1O.
What is the InChIKey of 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one?
The InChIKey is RWAFKANBZVVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O7/c1-11(2)4-5-12-15(22)8-6-13-19(12)28-10-21(26,20(13)25)14-7-9-16(27-3)18(24)17(14)23/h4,6-9,22-24,26H,5,10H2,1-3H3.
What are the key properties of 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one?
3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one has a molecular weight of 386.40 g/mol, XLogP of 2.78, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxy-4-methoxyphenyl)-3,7-dihydroxy-8-(3-methylbut-2-enyl)-2H-chromen-4-one is sourced from PubChem (CID 11494753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).