2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one

C18H14O7 — CID 5466137

IUPAC2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1
InChIInChI=1S/C18H14O7/c1-21-10-6-11(19)15-14(7-10)25-17(18(22-2)16(15)20)9-3-4-12-13(5-9)24-8-23-12/h3-7,19H,8H2,1-2H3
InChIKeyKZBUZACVMLEHTG-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.91
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one

2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one (PubChem CID 5466137) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
PubChem CID5466137
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1
InChIInChI=1S/C18H14O7/c1-21-10-6-11(19)15-14(7-10)25-17(18(22-2)16(15)20)9-3-4-12-13(5-9)24-8-23-12/h3-7,19H,8H2,1-2H3
InChIKeyKZBUZACVMLEHTG-UHFFFAOYSA-N
XLogP2.91
TPSA87.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,4-dimethoxyphenyl)-5-hydroxy-3,7-dimethoxychromen-4-one;methoxymethane
CID 68984342
5-hydroxy-3,7-dimethoxy-2-phenylchromen-4-one
CID 139068259
5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 5280862
2-(4-hydroxyphenyl)-3,5,7-trimethoxychromen-4-one
CID 14414499
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3-methoxychromen-4-one
CID 5380905
[4-(5-hydroxy-3,7-dimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] (2S)-2-aminopropanoate;hydrobromide
CID 70553165
5-hydroxy-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
CID 14269668
3,5-dihydroxy-2-(3-hydroxy-2-methoxyphenyl)-7-methoxychromen-4-one
CID 11012936
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxy-3-(3,4,5-trimethoxyphenyl)chromen-4-one
CID 11634352
5,6,7-trihydroxy-2-(4-hydroxy-3-methylphenyl)-3-methoxychromen-4-one
CID 163023602
3,5-dihydroxy-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxychromen-4-one
CID 12532439
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one
CID 14039002

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one (CID 5466137) is 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one is COc1cc(O)c2c(=O)c(OC)c(-c3ccc4c(c3)OCO4)oc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one?
The InChIKey is KZBUZACVMLEHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-21-10-6-11(19)15-14(7-10)25-17(18(22-2)16(15)20)9-3-4-12-13(5-9)24-8-23-12/h3-7,19H,8H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one?
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one has a molecular weight of 342.30 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one is sourced from PubChem (CID 5466137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).