dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate

C12H12O6 — CID 13146086

IUPACdimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
SMILESCOC(=O)C1Oc2c(O)cccc2C1C(=O)OC
InChIInChI=1S/C12H12O6/c1-16-11(14)8-6-4-3-5-7(13)9(6)18-10(8)12(15)17-2/h3-5,8,10,13H,1-2H3
InChIKeyFAXUDUADEFJZSX-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.58
Rot. Bonds2

About dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate

dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate (PubChem CID 13146086) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
PubChem CID13146086
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namedimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate
SMILESCOC(=O)C1Oc2c(O)cccc2C1C(=O)OC
InChIInChI=1S/C12H12O6/c1-16-11(14)8-6-4-3-5-7(13)9(6)18-10(8)12(15)17-2/h3-5,8,10,13H,1-2H3
InChIKeyFAXUDUADEFJZSX-UHFFFAOYSA-N
XLogP0.58
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S,3R)-3-(2-methylphenyl)oxirane-2-carboxylate
CID 14295972
methyl (2R,3R)-3-(2-bromophenyl)oxirane-2-carboxylate
CID 95212351
methyl (2S,3S)-3-amino-2,3-dihydro-1-benzofuran-2-carboxylate;hydrochloride
CID 159601219
dimethyl 1,4-dihydro-2,3-benzodithiine-1,4-dicarboxylate
CID 134890371
dimethyl (9S,10S)-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dicarboxylate
CID 134853900
methyl (2R)-5-(2-iodophenyl)-2-methyl-1,3-dioxolane-4-carboxylate
CID 175424086
methyl (4R)-5-(2-chlorophenyl)-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 175424082
methyl 2-(7-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
CID 91828033
methyl (2R,3S)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089968
methyl (2S,3R)-3-[[(S)-tert-butylsulfinyl]amino]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 90089975
methyl (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,3-dihydro-1-benzofuran-3-carboxylate
CID 10715157
(E)-3-[2-(3,4-dihydroxyphenyl)-7-hydroxy-3-methoxycarbonyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoic acid
CID 130454761

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate (CID 13146086) is dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate is COC(=O)C1Oc2c(O)cccc2C1C(=O)OC.
What is the InChIKey of dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate?
The InChIKey is FAXUDUADEFJZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-11(14)8-6-4-3-5-7(13)9(6)18-10(8)12(15)17-2/h3-5,8,10,13H,1-2H3.
What are the key properties of dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate?
dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate has a molecular weight of 252.22 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-hydroxy-2,3-dihydro-1-benzofuran-2,3-dicarboxylate is sourced from PubChem (CID 13146086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).