ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate

C30H28O13 — CID 170409457

About ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate

ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 170409457) has the molecular formula C30H28O13 and a molecular weight of 596.54 g/mol. Its IUPAC name is ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
• PubChem CID: 170409457
• Molecular Formula: C30H28O13
• Molecular Weight: 596.54 g/mol
• Exact Mass: 596.15
• IUPAC Name: ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate
• SMILES: CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OCOC(C)=O)cccc2o1
• InChI: InChI=1S/C30H28O13/c1-4-36-29(34)25-12-19(32)27-21(8-6-10-23(27)42-25)38-14-18(41-16-40-17(3)31)15-39-22-9-7-11-24-28(22)20(33)13-26(43-24)30(35)37-5-2/h6-13,18H,4-5,14-16H2,1-3H3
• InChIKey: HBCQBWLJXGEYFC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 167.01 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate?

The IUPAC name of ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate (CID 170409457) is ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate.

What is the SMILES notation for ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate?

The canonical SMILES for ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OCOC(C)=O)cccc2o1.

What is the InChIKey of ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate?

The InChIKey is HBCQBWLJXGEYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28O13/c1-4-36-29(34)25-12-19(32)27-21(8-6-10-23(27)42-25)38-14-18(41-16-40-17(3)31)15-39-22-9-7-11-24-28(22)20(33)13-26(43-24)30(35)37-5-2/h6-13,18H,4-5,14-16H2,1-3H3.

What are the key properties of ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate?

ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 596.54 g/mol, XLogP of 3.62, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[2-(acetyloxymethoxy)-3-(2-ethoxycarbonyl-4-oxochromen-5-yl)oxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 170409457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).