methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate

C16H14O5 — CID 172794525

IUPACmethyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2CO)ccc2c1OCO2
InChIInChI=1S/C16H14O5/c1-19-16(18)14-12(6-7-13-15(14)21-9-20-13)11-5-3-2-4-10(11)8-17/h2-7,17H,8-9H2,1H3
InChIKeyQACXUFAXHREZCL-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.36
Rot. Bonds3

About methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate

methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate (PubChem CID 172794525) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate
PubChem CID172794525
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Namemethyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccc2CO)ccc2c1OCO2
InChIInChI=1S/C16H14O5/c1-19-16(18)14-12(6-7-13-15(14)21-9-20-13)11-5-3-2-4-10(11)8-17/h2-7,17H,8-9H2,1H3
InChIKeyQACXUFAXHREZCL-UHFFFAOYSA-N
XLogP2.36
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate?
The IUPAC name of methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate (CID 172794525) is methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate?
The canonical SMILES for methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate is COC(=O)c1c(-c2ccccc2CO)ccc2c1OCO2.
What is the InChIKey of methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate?
The InChIKey is QACXUFAXHREZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-16(18)14-12(6-7-13-15(14)21-9-20-13)11-5-3-2-4-10(11)8-17/h2-7,17H,8-9H2,1H3.
What are the key properties of methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate?
methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate has a molecular weight of 286.28 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(hydroxymethyl)phenyl]-1,3-benzodioxole-4-carboxylate is sourced from PubChem (CID 172794525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).