triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate

C24H32O13 — CID 15310502

IUPACtriethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)(C(=O)OCC)c1ccc(C(C(=O)OCC)(C(=O)OCC)C(=O)OCC)o1
InChIInChI=1S/C24H32O13/c1-7-31-17(25)23(18(26)32-8-2,19(27)33-9-3)15-13-14-16(37-15)24(20(28)34-10-4,21(29)35-11-5)22(30)36-12-6/h13-14H,7-12H2,1-6H3
InChIKeyMEDOCMKHWNREHJ-UHFFFAOYSA-N
MW528.51 g/mol
LogP1.13
Rot. Bonds14

About triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate

triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate (PubChem CID 15310502) has the molecular formula C24H32O13 and a molecular weight of 528.51 g/mol. Its IUPAC name is triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate.

Molecular Properties

Compound Nametriethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate
PubChem CID15310502
Molecular FormulaC24H32O13
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC Nametriethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate
SMILESCCOC(=O)C(C(=O)OCC)(C(=O)OCC)c1ccc(C(C(=O)OCC)(C(=O)OCC)C(=O)OCC)o1
InChIInChI=1S/C24H32O13/c1-7-31-17(25)23(18(26)32-8-2,19(27)33-9-3)15-13-14-16(37-15)24(20(28)34-10-4,21(29)35-11-5)22(30)36-12-6/h13-14H,7-12H2,1-6H3
InChIKeyMEDOCMKHWNREHJ-UHFFFAOYSA-N
XLogP1.13
TPSA170.94 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate 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

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-methylfuran-2-yl)propanoate
CID 2054816
diethyl 2-(furan-2-yl)-2-hydroxypropanedioate
CID 12836548
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(5-trimethylsilylfuran-2-yl)propanoate
CID 10757321
ethyl 2-anilino-2-(5-bromofuran-2-yl)propanoate
CID 104653374
triethyl pyridin-2-ylmethanetricarboxylate
CID 102130107
triethyl (2-methoxyphenyl)methanetricarboxylate
CID 15732418
ethyl 2-acetyl-3-oxo-2-pyridin-4-ylbutanoate
CID 102130111
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 2-amino-3-(2-chlorophenyl)-2-methylpropanoate
CID 53441221
ethyl 2,2-dibromobutanoate
CID 11265786

Frequently Asked Questions

What is the IUPAC name of triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate?
The IUPAC name of triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate (CID 15310502) is triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate.
What is the SMILES notation for triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate?
The canonical SMILES for triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate is CCOC(=O)C(C(=O)OCC)(C(=O)OCC)c1ccc(C(C(=O)OCC)(C(=O)OCC)C(=O)OCC)o1.
What is the InChIKey of triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate?
The InChIKey is MEDOCMKHWNREHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O13/c1-7-31-17(25)23(18(26)32-8-2,19(27)33-9-3)15-13-14-16(37-15)24(20(28)34-10-4,21(29)35-11-5)22(30)36-12-6/h13-14H,7-12H2,1-6H3.
What are the key properties of triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate?
triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate has a molecular weight of 528.51 g/mol, XLogP of 1.13, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl [5-(1,3-diethoxy-2-ethoxycarbonyl-1,3-dioxopropan-2-yl)furan-2-yl]methanetricarboxylate is sourced from PubChem (CID 15310502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).