dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

C15H20O5 — CID 135067159

IUPACdimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C15H20O5/c1-4-9-8-15(13(17)19-2,14(18)20-3)10-6-5-7-11(16)12(9)10/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+,12+/m1/s1
InChIKeyQGUCSFWLVOOYNZ-SCVCMEIPSA-N
MW280.32 g/mol
LogP1.51
Rot. Bonds3

About dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate

dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (PubChem CID 135067159) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
PubChem CID135067159
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namedimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2CCCC(=O)[C@@H]12
InChIInChI=1S/C15H20O5/c1-4-9-8-15(13(17)19-2,14(18)20-3)10-6-5-7-11(16)12(9)10/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+,12+/m1/s1
InChIKeyQGUCSFWLVOOYNZ-SCVCMEIPSA-N
XLogP1.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(2-methoxy-2-oxoethyl)-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 13718207
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
methyl 3-[(2R,5R)-2,5-bis(ethenyl)-1-methylcyclopentyl]-3-oxopropanoate
CID 11160714
diethyl 2-[[(1S,2S)-2-ethenyl-5-oxocyclopentyl]methyl]propanedioate
CID 11208316
methyl (3aR,7aR)-2-methylidene-4-oxo-1,3,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 13802425
Diethyl 6-methylidene-7-oxo-1,2,3,3a,5,7a-hexahydroindene-4,4-dicarboxylate
CID 14949844
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
Dimethyl 2-(3-oxocyclopentyl)-2-prop-2-enylpropanedioate
CID 101798003
dimethyl (1R,5S,6S)-6-ethenyl-1-formylbicyclo[3.1.0]hexane-3,3-dicarboxylate
CID 102078757
dimethyl (3S,3aR,7aS)-3-methyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate
CID 132567590
Dimethyl 2-(3-oxocyclohexyl)-2-prop-2-enylpropanedioate
CID 132567596
Dimethyl 3-acetyl-4-ethenylcyclopentane-1,1-dicarboxylate
CID 134900450

Frequently Asked Questions

What is the IUPAC name of dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate (CID 135067159) is dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OC)(C(=O)OC)[C@H]2CCCC(=O)[C@@H]12.
What is the InChIKey of dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is QGUCSFWLVOOYNZ-SCVCMEIPSA-N. The full InChI is InChI=1S/C15H20O5/c1-4-9-8-15(13(17)19-2,14(18)20-3)10-6-5-7-11(16)12(9)10/h4,9-10,12H,1,5-8H2,2-3H3/t9-,10+,12+/m1/s1.
What are the key properties of dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate?
dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3S,3aS,7aS)-3-ethenyl-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 135067159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).