methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate

C22H14O12 — CID 23958176

IUPACmethyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(O)c(-c3c(O)cc4cc(C(=O)OC)oc(=O)c4c3O)c(O)c2c(=O)o1
InChIInChI=1S/C22H14O12/c1-31-19(27)11-5-7-3-9(23)15(17(25)13(7)21(29)33-11)16-10(24)4-8-6-12(20(28)32-2)34-22(30)14(8)18(16)26/h3-6,23-26H,1-2H3
InChIKeyBHEQGSUFUDMFEA-UHFFFAOYSA-N
MW470.34 g/mol
LogP1.96
Rot. Bonds3

About methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate

methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate (PubChem CID 23958176) has the molecular formula C22H14O12 and a molecular weight of 470.34 g/mol. Its IUPAC name is methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate
PubChem CID23958176
Molecular FormulaC22H14O12
Molecular Weight470.34 g/mol
Exact Mass470.05
IUPAC Namemethyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate
SMILESCOC(=O)c1cc2cc(O)c(-c3c(O)cc4cc(C(=O)OC)oc(=O)c4c3O)c(O)c2c(=O)o1
InChIInChI=1S/C22H14O12/c1-31-19(27)11-5-7-3-9(23)15(17(25)13(7)21(29)33-11)16-10(24)4-8-6-12(20(28)32-2)34-22(30)14(8)18(16)26/h3-6,23-26H,1-2H3
InChIKeyBHEQGSUFUDMFEA-UHFFFAOYSA-N
XLogP1.96
TPSA193.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.34
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 7,8-dihydroxy-1-oxoisochromene-3-carboxylate
CID 71356471
methyl (2S)-5',8',10-trihydroxy-7'-methoxy-4',9,9'-trioxospiro[3,4-dihydropyrano[4,3-g]chromene-2,2'-3H-benzo[f][1]benzofuran]-7-carboxylate
CID 137321735
methyl 6-methyl-1-oxoisochromene-3-carboxylate
CID 165441452
methyl 8-oxopyrano[3,4-b]pyridine-6-carboxylate
CID 122714828
methyl 5-methoxy-4-methyl-6-oxopyran-2-carboxylate
CID 171819217
methyl 5-bromo-7,8-dimethoxy-1-oxoisochromene-3-carboxylate
CID 134854549
methyl 5,6-dimethyl-1-benzofuran-2-carboxylate
CID 23271204
6,8-dihydroxy-7-methoxycarbonyl-5-methyl-1-oxoisochromene-3-carboxylic acid
CID 139590043
methyl 7,8-dihydroxy-3-methyl-1-oxopyrano[4,3-b][1]benzofuran-9-carboxylate
CID 25066754
methyl 6-fluoro-1-benzofuran-2-carboxylate
CID 118988296
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
2-(dimethylamino)ethyl 6-[2-(5,8-dihydroxy-7-methoxy-4,9-dioxobenzo[f][1]benzofuran-2-yl)-1-hydroxyethyl]-7,8-dihydroxy-1-oxoisochromene-3-carboxylate
CID 135721732

Frequently Asked Questions

What is the IUPAC name of methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The IUPAC name of methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate (CID 23958176) is methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate.
What is the SMILES notation for methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The canonical SMILES for methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate is COC(=O)c1cc2cc(O)c(-c3c(O)cc4cc(C(=O)OC)oc(=O)c4c3O)c(O)c2c(=O)o1.
What is the InChIKey of methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate?
The InChIKey is BHEQGSUFUDMFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O12/c1-31-19(27)11-5-7-3-9(23)15(17(25)13(7)21(29)33-11)16-10(24)4-8-6-12(20(28)32-2)34-22(30)14(8)18(16)26/h3-6,23-26H,1-2H3.
What are the key properties of methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate?
methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate has a molecular weight of 470.34 g/mol, XLogP of 1.96, 3 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(6,8-dihydroxy-3-methoxycarbonyl-1-oxoisochromen-7-yl)-6,8-dihydroxy-1-oxoisochromene-3-carboxylate is sourced from PubChem (CID 23958176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).