diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate

C20H26O8 — CID 101161354

IUPACdiethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
SMILESC=C1COC(c2cc(OC)c(OC)c(OC)c2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O8/c1-7-26-18(21)20(19(22)27-8-2)12(3)11-28-17(20)13-9-14(23-4)16(25-6)15(10-13)24-5/h9-10,17H,3,7-8,11H2,1-2,4-6H3
InChIKeyAGJKMGRPYCUAEE-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.45
Rot. Bonds8

About diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate

diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate (PubChem CID 101161354) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
PubChem CID101161354
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Namediethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate
SMILESC=C1COC(c2cc(OC)c(OC)c(OC)c2)C1(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H26O8/c1-7-26-18(21)20(19(22)27-8-2)12(3)11-28-17(20)13-9-14(23-4)16(25-6)15(10-13)24-5/h9-10,17H,3,7-8,11H2,1-2,4-6H3
InChIKeyAGJKMGRPYCUAEE-UHFFFAOYSA-N
XLogP2.45
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
The IUPAC name of diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate (CID 101161354) is diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate is C=C1COC(c2cc(OC)c(OC)c(OC)c2)C1(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
The InChIKey is AGJKMGRPYCUAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-7-26-18(21)20(19(22)27-8-2)12(3)11-28-17(20)13-9-14(23-4)16(25-6)15(10-13)24-5/h9-10,17H,3,7-8,11H2,1-2,4-6H3.
What are the key properties of diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate?
diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-methylidene-2-(3,4,5-trimethoxyphenyl)oxolane-3,3-dicarboxylate is sourced from PubChem (CID 101161354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).