diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate

C21H26O6 — CID 102412736

IUPACdiethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)C3=C(C)C(=O)OCC3=C2C1
InChIInChI=1S/C21H26O6/c1-6-25-18(23)21(19(24)26-7-2)9-13-8-20(4,5)16-12(3)17(22)27-11-15(16)14(13)10-21/h8H,6-7,9-11H2,1-5H3
InChIKeySOCNCCYPAVHEBM-UHFFFAOYSA-N
MW374.43 g/mol
LogP3.03
Rot. Bonds4

About diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate

diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate (PubChem CID 102412736) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate
PubChem CID102412736
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namediethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)C3=C(C)C(=O)OCC3=C2C1
InChIInChI=1S/C21H26O6/c1-6-25-18(23)21(19(24)26-7-2)9-13-8-20(4,5)16-12(3)17(22)27-11-15(16)14(13)10-21/h8H,6-7,9-11H2,1-5H3
InChIKeySOCNCCYPAVHEBM-UHFFFAOYSA-N
XLogP3.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 172429285
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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 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
CID 10757024
Dimethyl 6-butyl-7-oxo-8-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1,5,10,14,19-pentaene-17,17-dicarboxylate
CID 11027218
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
Dimethyl 3-oxo-1,4-di(propan-2-yl)-5,7-dihydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 101218247
(4S,9S)-2,2,4,9-tetramethyl-6-oxatricyclo[6.3.1.04,12]dodeca-1(11),8(12)-dien-7-one
CID 101218888
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101442461
dimethyl 3-oxo-5,7-dihydro-1H-isochromene-6,6-dicarboxylate
CID 101670032
diethyl (3E,4E)-3,4-bis(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101688549

Frequently Asked Questions

What is the IUPAC name of diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate?
The IUPAC name of diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate (CID 102412736) is diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate.
What is the SMILES notation for diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate?
The canonical SMILES for diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CC(C)(C)C3=C(C)C(=O)OCC3=C2C1.
What is the InChIKey of diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate?
The InChIKey is SOCNCCYPAVHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-6-25-18(23)21(19(24)26-7-2)9-13-8-20(4,5)16-12(3)17(22)27-11-15(16)14(13)10-21/h8H,6-7,9-11H2,1-5H3.
What are the key properties of diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate?
diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate has a molecular weight of 374.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,5,5-trimethyl-3-oxo-7,9-dihydro-1H-cyclopenta[h]isochromene-8,8-dicarboxylate is sourced from PubChem (CID 102412736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).