dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C21H28O9 — CID 20678190

IUPACdimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(C1C(=O)OC)C(C1C(=O)OC(=O)C1C(C)(C)C(=O)OC)C2C
InChIInChI=1S/C21H28O9/c1-8-9-7-10(13(17(23)28-5)12(9)16(22)27-4)11(8)14-15(19(25)30-18(14)24)21(2,3)20(26)29-6/h8-15H,7H2,1-6H3
InChIKeyFPEWBUGFOCKIOV-UHFFFAOYSA-N
MW424.45 g/mol
LogP0.98
Rot. Bonds5

About dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 20678190) has the molecular formula C21H28O9 and a molecular weight of 424.45 g/mol. Its IUPAC name is dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID20678190
Molecular FormulaC21H28O9
Molecular Weight424.45 g/mol
Exact Mass424.17
IUPAC Namedimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)C1C2CC(C1C(=O)OC)C(C1C(=O)OC(=O)C1C(C)(C)C(=O)OC)C2C
InChIInChI=1S/C21H28O9/c1-8-9-7-10(13(17(23)28-5)12(9)16(22)27-4)11(8)14-15(19(25)30-18(14)24)21(2,3)20(26)29-6/h8-15H,7H2,1-6H3
InChIKeyFPEWBUGFOCKIOV-UHFFFAOYSA-N
XLogP0.98
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Diethyl tricyclo[3.2.1.02,4]octane-2,4-dicarboxylate
CID 372438
Tetramethyl tricyclo[3.3.0.03,7]octane-1,3,5,7-tetracarboxylate
CID 5243219
Bicyclo[2.2.1]heptane-1,2-dicarboxylic acid, dimethyl ester
CID 581033
Tetramethyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228080
Tetramethyl 1,2,3,4,5,6-hexahydropentalene-2,3a,5,6a-tetracarboxylate
CID 5243220
Tetramethyl 1-methylbicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 14228082
5,6-Dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
CID 18336187
3-Methoxycarbonyl-5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18719535
Methyl 2-(2-methoxy-2-oxoethyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20603612
3-(3-Ethyl-3-methyl-2-bicyclo[2.2.1]heptanyl)-4-methyloxolane-2,5-dione
CID 20674133
Bis(methoxymethyl) 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20675726
Dimethyl 5-[4-[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)-5-methyl-2-bicyclo[2.2.1]heptanyl]-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 20678191

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 20678190) is dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)C1C2CC(C1C(=O)OC)C(C1C(=O)OC(=O)C1C(C)(C)C(=O)OC)C2C.
What is the InChIKey of dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is FPEWBUGFOCKIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O9/c1-8-9-7-10(13(17(23)28-5)12(9)16(22)27-4)11(8)14-15(19(25)30-18(14)24)21(2,3)20(26)29-6/h8-15H,7H2,1-6H3.
What are the key properties of dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 424.45 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)-2,5-dioxooxolan-3-yl]-6-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 20678190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).