ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate

C15H22O3 — CID 15361601

IUPACethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
SMILESC=C1CC[C@@H]2[C@@](C)(C(=O)OCC)C(=O)CC[C@]12C
InChIInChI=1S/C15H22O3/c1-5-18-13(17)15(4)11-7-6-10(2)14(11,3)9-8-12(15)16/h11H,2,5-9H2,1,3-4H3/t11-,14+,15+/m0/s1
InChIKeyMVDVCDFGGUGYDI-NILFDRSVSA-N
MW250.34 g/mol
LogP2.89
Rot. Bonds2

About ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate

ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate (PubChem CID 15361601) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
PubChem CID15361601
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Nameethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate
SMILESC=C1CC[C@@H]2[C@@](C)(C(=O)OCC)C(=O)CC[C@]12C
InChIInChI=1S/C15H22O3/c1-5-18-13(17)15(4)11-7-6-10(2)14(11,3)9-8-12(15)16/h11H,2,5-9H2,1,3-4H3/t11-,14+,15+/m0/s1
InChIKeyMVDVCDFGGUGYDI-NILFDRSVSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S)-1-[(1S,3aR,7S,7aS)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-1-yl]ethyl] acetate
CID 162933939
Methyl 7,7-dimethyl-10-methylene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 495285
3-Acetoxy-4a-methyl-A-homo-B,19-dinor-3,4-secoandrost-9-en-17-one
CID 197524
cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
CID 11075059
methyl (1R,2R,6R)-7,7-dimethyl-10-methylidene-3-oxobicyclo[4.3.1]decane-2-carboxylate
CID 373012
ethyl (3aR,7aS)-3-methylidene-4-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 10889491
methyl (3aR,5aR,8S,9R,9aR,9bS)-8,9a-dimethyl-9-(3-methylbut-3-enyl)-2-methylidene-4-oxo-3,5,5a,6,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-3a-carboxylate
CID 10948344
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
ethyl (1R,5R)-6-methylidene-2-oxobicyclo[3.2.1]octane-1-carboxylate
CID 15064857
methyl (3aR,7aR)-4-methylidene-3-oxo-1,2,5,6,7,7a-hexahydroindene-3a-carboxylate
CID 15965690
3a,4-Dimethyl-4'-methylidenespiro[3,4,5,6,7,7a-hexahydroindene-2,3'-oxolane]-1,2'-dione
CID 85340753

Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
The IUPAC name of ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate (CID 15361601) is ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate.
What is the SMILES notation for ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
The canonical SMILES for ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate is C=C1CC[C@@H]2[C@@](C)(C(=O)OCC)C(=O)CC[C@]12C.
What is the InChIKey of ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
The InChIKey is MVDVCDFGGUGYDI-NILFDRSVSA-N. The full InChI is InChI=1S/C15H22O3/c1-5-18-13(17)15(4)11-7-6-10(2)14(11,3)9-8-12(15)16/h11H,2,5-9H2,1,3-4H3/t11-,14+,15+/m0/s1.
What are the key properties of ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate?
ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate has a molecular weight of 250.34 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,4R,7aS)-4,7a-dimethyl-1-methylidene-5-oxo-3,3a,6,7-tetrahydro-2H-indene-4-carboxylate is sourced from PubChem (CID 15361601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).