methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate

C16H14O6 — CID 11208853

IUPACmethyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
SMILESCOC(=O)Cc1cc(O)cc(O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O6/c1-20-15(19)6-10-4-11(17)7-12(18)16(10)9-2-3-13-14(5-9)22-8-21-13/h2-5,7,17-18H,6,8H2,1H3
InChIKeyYDIAHRMNRCWZOD-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.21
Rot. Bonds3

About methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate

methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate (PubChem CID 11208853) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
PubChem CID11208853
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Namemethyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate
SMILESCOC(=O)Cc1cc(O)cc(O)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C16H14O6/c1-20-15(19)6-10-4-11(17)7-12(18)16(10)9-2-3-13-14(5-9)22-8-21-13/h2-5,7,17-18H,6,8H2,1H3
InChIKeyYDIAHRMNRCWZOD-UHFFFAOYSA-N
XLogP2.21
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3,5-dihydroxy-2-[3-(methoxyiminomethyl)phenyl]phenyl]acetate
CID 87662013
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
methyl 2-[2-[5-(diethylaminomethyl)furan-2-yl]-3,5-dihydroxyphenyl]acetate
CID 69026701
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
methyl 2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]acetate
CID 7663589
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
5-(1,3-benzodioxol-5-yl)-N-[(2,4-dihydroxyphenyl)methyl]-2,4-dimethoxybenzamide
CID 134227136
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
2-(1,3-benzodioxol-5-yl)-3,5-ditert-butylphenol
CID 10336510
3-(1,3-benzodioxol-5-yl)-5,7-dihydroxy-2-(trifluoromethyl)chromen-4-one
CID 89198882

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate?
The IUPAC name of methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate (CID 11208853) is methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate.
What is the SMILES notation for methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate?
The canonical SMILES for methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate is COC(=O)Cc1cc(O)cc(O)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate?
The InChIKey is YDIAHRMNRCWZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-20-15(19)6-10-4-11(17)7-12(18)16(10)9-2-3-13-14(5-9)22-8-21-13/h2-5,7,17-18H,6,8H2,1H3.
What are the key properties of methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate?
methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate has a molecular weight of 302.28 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]acetate is sourced from PubChem (CID 11208853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).