methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate

C17H14O6 — CID 163045284

IUPACmethyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
SMILESCOC(=O)c1cccc2oc3cc(CO)cc(OC)c3c(=O)c12
InChIInChI=1S/C17H14O6/c1-21-12-6-9(8-18)7-13-15(12)16(19)14-10(17(20)22-2)4-3-5-11(14)23-13/h3-7,18H,8H2,1-2H3
InChIKeyZPQXBOXNZRCPIH-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.23
Rot. Bonds3

About methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate

methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate (PubChem CID 163045284) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
PubChem CID163045284
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Namemethyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate
SMILESCOC(=O)c1cccc2oc3cc(CO)cc(OC)c3c(=O)c12
InChIInChI=1S/C17H14O6/c1-21-12-6-9(8-18)7-13-15(12)16(19)14-10(17(20)22-2)4-3-5-11(14)23-13/h3-7,18H,8H2,1-2H3
InChIKeyZPQXBOXNZRCPIH-UHFFFAOYSA-N
XLogP2.23
TPSA85.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-(3,4-dimethoxyphenyl)-7-(hydroxymethyl)-3,5-dimethoxychromen-4-one
CID 58133612
methyl 2-(hydroxymethyl)-1-benzofuran-4-carboxylate
CID 131290506
methyl 3-[3-(hydroxymethyl)-1-methoxy-9-oxoxanthen-2-yl]-2-nitrobenzoate
CID 50906536
methyl 3,8-dihydroxy-2-methoxy-9-oxoxanthene-1-carboxylate
CID 170989946
3,5-dimethoxy-7-(3-methyl-2-oxobut-3-enyl)-2-phenylchromen-4-one
CID 175316311
methyl 8-hydroxy-3-methoxy-6-methyl-9-oxoxanthene-1-carboxylate
CID 101122392
methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate
CID 75490689
3-ethyl-1,8-dihydroxyxanthen-9-one
CID 164763934
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
dimethyl 6-oxocyclohepta-2,4,7-triene-1,2-dicarboxylate
CID 13416679
methyl 1,8-dimethoxy-9-oxo-3-(2-trimethylsilylethoxymethoxy)xanthene-4-carboxylate
CID 10742636
methyl 2-[4-[[4-(hydroxymethyl)-2-methoxyphenoxy]methyl]-5-methyl-1,3-oxazol-2-yl]benzoate
CID 69214137

Frequently Asked Questions

What is the IUPAC name of methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate?
The IUPAC name of methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate (CID 163045284) is methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate.
What is the SMILES notation for methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate?
The canonical SMILES for methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate is COC(=O)c1cccc2oc3cc(CO)cc(OC)c3c(=O)c12.
What is the InChIKey of methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate?
The InChIKey is ZPQXBOXNZRCPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-21-12-6-9(8-18)7-13-15(12)16(19)14-10(17(20)22-2)4-3-5-11(14)23-13/h3-7,18H,8H2,1-2H3.
What are the key properties of methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate?
methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate has a molecular weight of 314.29 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(hydroxymethyl)-8-methoxy-9-oxoxanthene-1-carboxylate is sourced from PubChem (CID 163045284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).