3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid

C18H12O7 — CID 89198898

IUPAC3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
SMILESCc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(=O)O)oc12
InChIInChI=1S/C18H12O7/c1-8-11(19)4-3-10-15(20)14(17(18(21)22)25-16(8)10)9-2-5-12-13(6-9)24-7-23-12/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeyXQCFIJNEPMADDZ-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.90
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid

3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid (PubChem CID 89198898) has the molecular formula C18H12O7 and a molecular weight of 340.29 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
PubChem CID89198898
Molecular FormulaC18H12O7
Molecular Weight340.29 g/mol
Exact Mass340.06
IUPAC Name3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid
SMILESCc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(=O)O)oc12
InChIInChI=1S/C18H12O7/c1-8-11(19)4-3-10-15(20)14(17(18(21)22)25-16(8)10)9-2-5-12-13(6-9)24-7-23-12/h2-6,19H,7H2,1H3,(H,21,22)
InChIKeyXQCFIJNEPMADDZ-UHFFFAOYSA-N
XLogP2.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

9-(1,3-benzodioxol-5-yl)-6-methylbenzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
CID 70271057
9-hydroxy-8-methyl-[1,3]benzodioxolo[6,7-c]chromen-6-one
CID 171936163
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
CID 18372889
[3-(1,3-benzodioxol-5-yl)-4-methyl-2-oxochromen-7-yl] N,N-dimethylcarbamate
CID 4966268
3-(1,3-benzodioxol-5-yl)-6-ethyl-7-hydroxy-2-propylchromen-4-one
CID 5428922
4-(1,3-benzodioxol-5-yl)benzene-1,2-diol
CID 141023999
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
8-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-9-methyl-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-7-one
CID 984023
2,3-dihydro-1,4-benzodioxin-6-ylmethyl-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9337737
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
2-(1,3-benzodioxol-5-yl)-4-tert-butyl-1,3-oxazole-5-carboxylic acid
CID 114373044
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2,3,4,5,6-pentamethyloxan-2-yl]oxychromene-2-carboxylic acid
CID 7565155

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid (CID 89198898) is 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid is Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCO4)c(C(=O)O)oc12.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid?
The InChIKey is XQCFIJNEPMADDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O7/c1-8-11(19)4-3-10-15(20)14(17(18(21)22)25-16(8)10)9-2-5-12-13(6-9)24-7-23-12/h2-6,19H,7H2,1H3,(H,21,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid?
3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid has a molecular weight of 340.29 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-7-hydroxy-8-methyl-4-oxochromene-2-carboxylic acid is sourced from PubChem (CID 89198898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).