dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

C18H24O6 — CID 101218247

IUPACdimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C(C)C)oc(=O)c(C(C)C)c2C1
InChIInChI=1S/C18H24O6/c1-9(2)13-11-7-18(16(20)22-5,17(21)23-6)8-12(11)14(10(3)4)24-15(13)19/h9-10H,7-8H2,1-6H3
InChIKeyCCHXBTSVWXLQTR-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.32
Rot. Bonds4

About dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate

dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (PubChem CID 101218247) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
PubChem CID101218247
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Namedimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)Cc2c(C(C)C)oc(=O)c(C(C)C)c2C1
InChIInChI=1S/C18H24O6/c1-9(2)13-11-7-18(16(20)22-5,17(21)23-6)8-12(11)14(10(3)4)24-15(13)19/h9-10H,7-8H2,1-6H3
InChIKeyCCHXBTSVWXLQTR-UHFFFAOYSA-N
XLogP2.32
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.32
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
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 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

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The IUPAC name of dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate (CID 101218247) is dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate.
What is the SMILES notation for dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The canonical SMILES for dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is COC(=O)C1(C(=O)OC)Cc2c(C(C)C)oc(=O)c(C(C)C)c2C1.
What is the InChIKey of dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
The InChIKey is CCHXBTSVWXLQTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-9(2)13-11-7-18(16(20)22-5,17(21)23-6)8-12(11)14(10(3)4)24-15(13)19/h9-10H,7-8H2,1-6H3.
What are the key properties of dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate?
dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate has a molecular weight of 336.38 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate is sourced from PubChem (CID 101218247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).