dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate

C14H12O6 — CID 145325415

IUPACdimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate
SMILESCOC(=O)c1c(O)cc2ccc(O)cc2c1C(=O)OC
InChIInChI=1S/C14H12O6/c1-19-13(17)11-9-6-8(15)4-3-7(9)5-10(16)12(11)14(18)20-2/h3-6,15-16H,1-2H3
InChIKeyCTTCHFGIEWJWIB-UHFFFAOYSA-N
MW276.24 g/mol
LogP1.82
Rot. Bonds2

About dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate

dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate (PubChem CID 145325415) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate
PubChem CID145325415
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Namedimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate
SMILESCOC(=O)c1c(O)cc2ccc(O)cc2c1C(=O)OC
InChIInChI=1S/C14H12O6/c1-19-13(17)11-9-6-8(15)4-3-7(9)5-10(16)12(11)14(18)20-2/h3-6,15-16H,1-2H3
InChIKeyCTTCHFGIEWJWIB-UHFFFAOYSA-N
XLogP1.82
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11337531
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dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate (CID 145325415) is dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate is COC(=O)c1c(O)cc2ccc(O)cc2c1C(=O)OC.
What is the InChIKey of dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate?
The InChIKey is CTTCHFGIEWJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c1-19-13(17)11-9-6-8(15)4-3-7(9)5-10(16)12(11)14(18)20-2/h3-6,15-16H,1-2H3.
What are the key properties of dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate?
dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate has a molecular weight of 276.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,7-dihydroxynaphthalene-1,2-dicarboxylate is sourced from PubChem (CID 145325415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).