2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate

C19H24O8 — CID 11068928

IUPAC2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(CC(C(=O)OC)=C(C(=O)OC)C2)C1
InChIInChI=1S/C19H24O8/c1-5-26-17(22)19(18(23)27-6-2)9-11-7-13(15(20)24-3)14(16(21)25-4)8-12(11)10-19/h5-10H2,1-4H3
InChIKeyCJAHILHAIAWUOO-UHFFFAOYSA-N
MW380.39 g/mol
LogP1.63
Rot. Bonds6

About 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate

2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate (PubChem CID 11068928) has the molecular formula C19H24O8 and a molecular weight of 380.39 g/mol. Its IUPAC name is 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate.

Molecular Properties

Compound Name2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
PubChem CID11068928
Molecular FormulaC19H24O8
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC Name2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=C(CC(C(=O)OC)=C(C(=O)OC)C2)C1
InChIInChI=1S/C19H24O8/c1-5-26-17(22)19(18(23)27-6-2)9-11-7-13(15(20)24-3)14(16(21)25-4)8-12(11)10-19/h5-10H2,1-4H3
InChIKeyCJAHILHAIAWUOO-UHFFFAOYSA-N
XLogP1.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate with MolForge

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
ethyl (1R,3aR,7aS)-1,3a,4,7a-tetramethyl-6-oxo-1,2,3,7-tetrahydroindene-5-carboxylate
CID 166635279
Ethyl 7-methylspiro[4.5]dec-6-ene-6-carboxylate
CID 68724788
diethyl 3-methyl-2-oxo-4,6,7,7a-tetrahydro-1H-indene-5,5-dicarboxylate
CID 10447155
Dimethyl 6-(ethoxymethyl)-1,3,4,5-tetrahydroindene-2,2-dicarboxylate
CID 11514854
3-Oxopropyl 3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 44156176
Trimethyl 1,3,6,7-tetrahydroindene-2,2,5-tricarboxylate
CID 102255088
3-oxopropyl (3R)-3-(3-oxopropyl)-3-prop-1-en-2-ylcyclohexene-1-carboxylate
CID 102297114
dimethyl (5E)-4-butyl-5-(2-ethoxy-2-oxoethylidene)cyclohex-3-ene-1,1-dicarboxylate
CID 134982475
Dimethyl 4-butyl-3-oxo-1,5,6,8-tetrahydrocyclohepta[c]pyran-7,7-dicarboxylate
CID 134982627
2-O,2-O',7-O,7-O'-tetraethyl 4-O-methyl 1,3,5,5a,6,8-hexahydro-as-indacene-2,2,4,7,7-pentacarboxylate
CID 135000876

Frequently Asked Questions

What is the IUPAC name of 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
The IUPAC name of 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate (CID 11068928) is 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate.
What is the SMILES notation for 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
The canonical SMILES for 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=C(CC(C(=O)OC)=C(C(=O)OC)C2)C1.
What is the InChIKey of 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
The InChIKey is CJAHILHAIAWUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O8/c1-5-26-17(22)19(18(23)27-6-2)9-11-7-13(15(20)24-3)14(16(21)25-4)8-12(11)10-19/h5-10H2,1-4H3.
What are the key properties of 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate?
2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate has a molecular weight of 380.39 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O,2-O'-diethyl 5-O,6-O-dimethyl 1,3,4,7-tetrahydroindene-2,2,5,6-tetracarboxylate is sourced from PubChem (CID 11068928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).