dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate

C15H22O7 — CID 162403013

IUPACdimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C(C)C1=CCC(C)OC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O7/c1-6-21-12(16)10(3)11-8-7-9(2)22-15(11,13(17)19-4)14(18)20-5/h8-10H,6-7H2,1-5H3
InChIKeyGBYJTVNYUPNGNT-UHFFFAOYSA-N
MW314.33 g/mol
LogP1.01
Rot. Bonds5

About dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate

dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate (PubChem CID 162403013) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate
PubChem CID162403013
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Namedimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate
SMILESCCOC(=O)C(C)C1=CCC(C)OC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C15H22O7/c1-6-21-12(16)10(3)11-8-7-9(2)22-15(11,13(17)19-4)14(18)20-5/h8-10H,6-7H2,1-5H3
InChIKeyGBYJTVNYUPNGNT-UHFFFAOYSA-N
XLogP1.01
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-4-methyl-, diethyl ester
CID 565258
Diethyl 2,4-dimethyl-2,5-dihydropyran-6,6-dicarboxylate
CID 10682496
Dimethyl 3,4,5,8-tetrahydroisochromene-1,1-dicarboxylate
CID 67615602
3-O-tert-butyl 1-O-ethyl 7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
CID 134308314
3-O-tert-butyl 1-O-ethyl (1R,3S,4R)-7-oxabicyclo[2.2.1]hept-5-ene-1,3-dicarboxylate
CID 134344506
Trisodium;1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655704
Triethyl 1-(3,7,11-trimethyldodeca-2,6,10-trienoxy)propane-1,2,3-tricarboxylate
CID 139655837
Diethyl 5-oxo-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)oxolane-2,3-dicarboxylate
CID 139655892
Ditert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1,5-dicarboxylate
CID 141190409

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate (CID 162403013) is dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate is CCOC(=O)C(C)C1=CCC(C)OC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate?
The InChIKey is GBYJTVNYUPNGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O7/c1-6-21-12(16)10(3)11-8-7-9(2)22-15(11,13(17)19-4)14(18)20-5/h8-10H,6-7H2,1-5H3.
What are the key properties of dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate?
dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate has a molecular weight of 314.33 g/mol, XLogP of 1.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(1-ethoxy-1-oxopropan-2-yl)-2-methyl-2,3-dihydropyran-6,6-dicarboxylate is sourced from PubChem (CID 162403013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).