dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

C16H22O5 — CID 135068325

IUPACdimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)OC(C)(C)C(C)=C2C1
InChIInChI=1S/C16H22O5/c1-9-11-7-16(13(17)19-5,14(18)20-6)8-12(11)10(2)21-15(9,3)4/h7-8H2,1-6H3
InChIKeyZIYRJROORYAPMV-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.51
Rot. Bonds2

About dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 135068325) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID135068325
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Namedimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC2=C(C)OC(C)(C)C(C)=C2C1
InChIInChI=1S/C16H22O5/c1-9-11-7-16(13(17)19-5,14(18)20-6)8-12(11)10(2)21-15(9,3)4/h7-8H2,1-6H3
InChIKeyZIYRJROORYAPMV-UHFFFAOYSA-N
XLogP2.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-ethyl 6-O,6-O'-dimethyl 1,4-dimethyl-3-(trifluoromethyl)-5,7-dihydrocyclopenta[c]pyran-3,6,6-tricarboxylate
CID 44179309
Dimethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11851445
Dimethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218246
Dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218247
Dimethyl 1-methyl-3-oxo-4-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135063180
Dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 177498956
Diethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059824
Diethyl 1,4-dimethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059826
dimethyl (4Z)-3-methylidene-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethylidene]cyclopentane-1,1-dicarboxylate
CID 10913917
Dimethyl 4-methyl-3-oxo-1-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 11439163
3-O-ethyl 6-O,6-O'-dimethyl 1,4-dimethyl-3-propan-2-yl-5,7-dihydrocyclopenta[c]pyran-3,6,6-tricarboxylate
CID 44179315
Dimethyl 1,4-dimethylspiro[5,7-dihydrocyclopenta[c]pyran-3,1'-cyclohexane]-6,6-dicarboxylate
CID 44179546

Frequently Asked Questions

What is the IUPAC name of dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 135068325) is dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)CC2=C(C)OC(C)(C)C(C)=C2C1.
What is the InChIKey of dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is ZIYRJROORYAPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O5/c1-9-11-7-16(13(17)19-5,14(18)20-6)8-12(11)10(2)21-15(9,3)4/h7-8H2,1-6H3.
What are the key properties of dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 294.35 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 135068325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).