dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

C17H22O6 — CID 177498956

IUPACdimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)oc(=O)c(C(C)(C)C)c2C1
InChIInChI=1S/C17H22O6/c1-9-10-7-17(14(19)21-5,15(20)22-6)8-11(10)12(13(18)23-9)16(2,3)4/h7-8H2,1-6H3
InChIKeyCHVXYGCBPYNWOK-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.68
Rot. Bonds2

About dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 177498956) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID177498956
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Namedimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C)oc(=O)c(C(C)(C)C)c2C1
InChIInChI=1S/C17H22O6/c1-9-10-7-17(14(19)21-5,15(20)22-6)8-11(10)12(13(18)23-9)16(2,3)4/h7-8H2,1-6H3
InChIKeyCHVXYGCBPYNWOK-UHFFFAOYSA-N
XLogP1.68
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101688549
Dimethyl 4,4-bis(ethoxycarbonyl)-1,2-cyclopentanediylidenediacetate
CID 129723659
Dimethyl 1-methyl-3-oxo-4-trimethylsilyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135063180
Dimethyl 1,3,3,4-tetramethyl-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 135068325
methyl 1,4-dimethyl-3-oxo-6,7-dihydro-5H-cyclopenta[c]pyran-6-carboxylate
CID 135080197
dimethyl (1Z,6Z)-1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 71274788
dimethyl 1,6-dimethyl-5-oxo-7,9-dihydro-2H-cyclopenta[d]oxocine-8,8-dicarboxylate
CID 78060447
[5-Butanoyl-6-oxo-2-(2,3,3-trimethylbutan-2-yl)-2,3-dihydropyran-4-yl] propanoate
CID 129205541
Diethyl 1,4-diethyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 140059824

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 177498956) is dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C)oc(=O)c(C(C)(C)C)c2C1.
What is the InChIKey of dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is CHVXYGCBPYNWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-9-10-7-17(14(19)21-5,15(20)22-6)8-11(10)12(13(18)23-9)16(2,3)4/h7-8H2,1-6H3.
What are the key properties of dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-tert-butyl-1-methyl-3-oxo-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 177498956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).