dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate

C27H20O10 — CID 96544306

IUPACdimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)OC)o2)c1
InChIInChI=1S/C27H20O10/c1-32-24(28)14-10-13(11-15(12-14)25(29)33-2)17-8-9-19(35-17)20-21-22(37-23(20)27(31)34-3)16-6-4-5-7-18(16)36-26(21)30/h4-12,20,23H,1-3H3/t20-,23+/m1/s1
InChIKeyKDFYCOYBROSTIM-OFNKIYASSA-N
MW504.45 g/mol
LogP3.69
Rot. Bonds5

About dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate

dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate (PubChem CID 96544306) has the molecular formula C27H20O10 and a molecular weight of 504.45 g/mol. Its IUPAC name is dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate
PubChem CID96544306
Molecular FormulaC27H20O10
Molecular Weight504.45 g/mol
Exact Mass504.11
IUPAC Namedimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)OC)o2)c1
InChIInChI=1S/C27H20O10/c1-32-24(28)14-10-13(11-15(12-14)25(29)33-2)17-8-9-19(35-17)20-21-22(37-23(20)27(31)34-3)16-6-4-5-7-18(16)36-26(21)30/h4-12,20,23H,1-3H3/t20-,23+/m1/s1
InChIKeyKDFYCOYBROSTIM-OFNKIYASSA-N
XLogP3.69
TPSA131.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate (CID 96544306) is dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-c2ccc([C@@H]3c4c(c5ccccc5oc4=O)O[C@@H]3C(=O)OC)o2)c1.
What is the InChIKey of dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate?
The InChIKey is KDFYCOYBROSTIM-OFNKIYASSA-N. The full InChI is InChI=1S/C27H20O10/c1-32-24(28)14-10-13(11-15(12-14)25(29)33-2)17-8-9-19(35-17)20-21-22(37-23(20)27(31)34-3)16-6-4-5-7-18(16)36-26(21)30/h4-12,20,23H,1-3H3/t20-,23+/m1/s1.
What are the key properties of dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate?
dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate has a molecular weight of 504.45 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[5-[(2S,3R)-2-methoxycarbonyl-4-oxo-2,3-dihydrofuro[3,2-c]chromen-3-yl]furan-2-yl]benzene-1,3-dicarboxylate is sourced from PubChem (CID 96544306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).