methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate

C16H14O5 — CID 58302915

IUPACmethyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC(c1ccc(C)cc1)O2
InChIInChI=1S/C16H14O5/c1-9-3-5-10(6-4-9)16-20-13-8-11(15(18)19-2)7-12(17)14(13)21-16/h3-8,16-17H,1-2H3
InChIKeyBRYWLKHMSKUTHS-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.96
Rot. Bonds2

About methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate

methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate (PubChem CID 58302915) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Namemethyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
PubChem CID58302915
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate
SMILESCOC(=O)c1cc(O)c2c(c1)OC(c1ccc(C)cc1)O2
InChIInChI=1S/C16H14O5/c1-9-3-5-10(6-4-9)16-20-13-8-11(15(18)19-2)7-12(17)14(13)21-16/h3-8,16-17H,1-2H3
InChIKeyBRYWLKHMSKUTHS-UHFFFAOYSA-N
XLogP2.96
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tannic Acid
CID 16129778
Syringic Acid
CID 10742
1,3-Benzodioxole-5-carboxylic acid
CID 7196
Digallic Acid
CID 341
Irilone
CID 5281779
Ethyl vanillate
CID 12038
Pseudobaptigenin
CID 5281805
4-O-methylgallic acid
CID 78016
3-O-Methylgallic acid
CID 19829
Methyl Syringate
CID 70164
1-O-Galloyl-beta-D-glucose
CID 124021
1,6-bis-O-galloyl-beta-D-glucose
CID 440221

Frequently Asked Questions

What is the IUPAC name of methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
The IUPAC name of methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate (CID 58302915) is methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate is COC(=O)c1cc(O)c2c(c1)OC(c1ccc(C)cc1)O2.
What is the InChIKey of methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
The InChIKey is BRYWLKHMSKUTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-9-3-5-10(6-4-9)16-20-13-8-11(15(18)19-2)7-12(17)14(13)21-16/h3-8,16-17H,1-2H3.
What are the key properties of methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate?
methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-hydroxy-2-(4-methylphenyl)-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 58302915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).