2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid

C18H14O7 — CID 23283091

IUPAC2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)O)c1cc(C(=O)OC)ccc1O2
InChIInChI=1S/C18H14O7/c1-23-17(21)9-3-5-13-11(7-9)15(16(19)20)12-8-10(18(22)24-2)4-6-14(12)25-13/h3-8,15H,1-2H3,(H,19,20)
InChIKeyBDOCARQVPACKLT-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.58
Rot. Bonds3

About 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid

2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid (PubChem CID 23283091) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid.

Molecular Properties

Compound Name2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
PubChem CID23283091
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid
SMILESCOC(=O)c1ccc2c(c1)C(C(=O)O)c1cc(C(=O)OC)ccc1O2
InChIInChI=1S/C18H14O7/c1-23-17(21)9-3-5-13-11(7-9)15(16(19)20)12-8-10(18(22)24-2)4-6-14(12)25-13/h3-8,15H,1-2H3,(H,19,20)
InChIKeyBDOCARQVPACKLT-UHFFFAOYSA-N
XLogP2.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl 2-methyl-3,3-dioxo-1,3lambda6-benzoxathiole-5-carboxylate
CID 19354750
(2-methoxy-4-methoxycarbonylphenyl) 9H-xanthene-9-carboxylate
CID 8840283
dimethyl 9,10-dihydroxy-9,10-dihydrophenanthrene-2,7-dicarboxylate
CID 138453798
methyl 2,4-bis(trichloromethyl)-4H-1,3-benzodioxine-6-carboxylate
CID 23332925
dimethyl 9-[[1-(cyclooctylmethyl)-1-methylpiperidin-1-ium-4-yl]carbamoyl]-9H-xanthene-2,7-dicarboxylate iodide
CID 23282962
dimethyl 9,9-dimethylxanthene-2,6-dicarboxylate
CID 10711221
4-methoxycarbonyl-9,15-dioxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraene-11-carboxylic acid
CID 4969913
dimethyl 10-phenylphenoxathiin-10-ium-3,7-dicarboxylate
CID 171589660
methyl 9-[[1-(cyclooctylmethyl)piperidin-4-yl]carbamoyl]-9H-xanthene-2-carboxylate
CID 23283036
methyl 3-[acetyl(amino)amino]-2,3-dihydro-1-benzofuran-5-carboxylate
CID 54545731
methyl 12-formyl-15-oxatetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9(14),10,12-hexaene-4-carboxylate
CID 140757529

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid?
The IUPAC name of 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid (CID 23283091) is 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid.
What is the SMILES notation for 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid?
The canonical SMILES for 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid is COC(=O)c1ccc2c(c1)C(C(=O)O)c1cc(C(=O)OC)ccc1O2.
What is the InChIKey of 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid?
The InChIKey is BDOCARQVPACKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-23-17(21)9-3-5-13-11(7-9)15(16(19)20)12-8-10(18(22)24-2)4-6-14(12)25-13/h3-8,15H,1-2H3,(H,19,20).
What are the key properties of 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid?
2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid has a molecular weight of 342.30 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(methoxycarbonyl)-9H-xanthene-9-carboxylic acid is sourced from PubChem (CID 23283091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).