dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate

C17H24O7 — CID 134907391

IUPACdimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESCOC(=O)CC1CC(C(=O)OC)(C(=O)OC)C2CCCC(=O)C12C
InChIInChI=1S/C17H24O7/c1-16-10(8-13(19)22-2)9-17(14(20)23-3,15(21)24-4)11(16)6-5-7-12(16)18/h10-11H,5-9H2,1-4H3
InChIKeyOMBZDQSNXVMVBH-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.28
Rot. Bonds4

About dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate

dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (PubChem CID 134907391) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
PubChem CID134907391
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Namedimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate
SMILESCOC(=O)CC1CC(C(=O)OC)(C(=O)OC)C2CCCC(=O)C12C
InChIInChI=1S/C17H24O7/c1-16-10(8-13(19)22-2)9-17(14(20)23-3,15(21)24-4)11(16)6-5-7-12(16)18/h10-11H,5-9H2,1-4H3
InChIKeyOMBZDQSNXVMVBH-UHFFFAOYSA-N
XLogP1.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 6-[3-(methoxycarbonyl)-4,4-dimethyl-2,6-dioxocyclohexyl]-6-oxohexanoate
CID 3743979
9,17-Dioxo-1,2,3,4,10,19-hexanorandrostan-5-oate
CID 15944652
Methyl 2-oxo-1,3,3a,4,5,6,7,7a-octahydroindene-1-carboxylate
CID 359513
[3-[(1R,3aS,7aS)-1,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]-3-oxopropyl] acetate
CID 11770863
dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
Methyl 3-oxo-1,2,3a,4,5,6,7,7a-octahydroindene-2-carboxylate
CID 13446756
1,1,3-Cyclopentanetricarboxylic acid, 5-hexyl-4-oxo-, 1,1,3-trimethyl ester
CID 3085966
methyl 3a-methyl-2-oxo-3,4,5,6,7,7a-hexahydro-1H-indene-1-carboxylate
CID 301474
Cyclopentanecarboxylic acid, 2-oxo-1-(3-oxocyclohexyl)-, ethyl ester
CID 10467380
methyl (5S,8R,9S,10R,13R,14S)-8,13-dimethyl-1,7,16-trioxo-3,4,5,6,9,11,12,14,15,17-decahydro-2H-cyclopenta[a]phenanthrene-10-carboxylate
CID 11089697
methyl (5S,8S,9S,10R,13S,14S)-13-methyl-1,7,16-trioxo-2,3,4,5,6,8,9,11,12,14,15,17-dodecahydrocyclopenta[a]phenanthrene-10-carboxylate
CID 11110772
methyl 2-[(3aR,7aS)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetate
CID 11322063

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate (CID 134907391) is dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is COC(=O)CC1CC(C(=O)OC)(C(=O)OC)C2CCCC(=O)C12C.
What is the InChIKey of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
The InChIKey is OMBZDQSNXVMVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7/c1-16-10(8-13(19)22-2)9-17(14(20)23-3,15(21)24-4)11(16)6-5-7-12(16)18/h10-11H,5-9H2,1-4H3.
What are the key properties of dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate?
dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate has a molecular weight of 340.37 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-methoxy-2-oxoethyl)-3a-methyl-4-oxo-2,3,5,6,7,7a-hexahydroindene-1,1-dicarboxylate is sourced from PubChem (CID 134907391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).