ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate

C14H22O3 — CID 11128353

IUPACethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C14H22O3/c1-3-17-12(16)9-10-6-8-14(2)7-4-5-11(15)13(10)14/h10,13H,3-9H2,1-2H3/t10-,13+,14+/m1/s1
InChIKeyPTBMRFAXZPOITL-SWHYSGLUSA-N
MW238.33 g/mol
LogP2.73
Rot. Bonds3

About ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate

ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate (PubChem CID 11128353) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
PubChem CID11128353
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12
InChIInChI=1S/C14H22O3/c1-3-17-12(16)9-10-6-8-14(2)7-4-5-11(15)13(10)14/h10,13H,3-9H2,1-2H3/t10-,13+,14+/m1/s1
InChIKeyPTBMRFAXZPOITL-SWHYSGLUSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate 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

ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
CID 10514981
ethyl (2R)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
CID 10634586
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
ethyl 2-(4,4-dimethylcyclohexyl)acetate
CID 23001036
ethyl 2-(1,4-dioxospiro[4.5]decan-10-yl)acetate
CID 101195037
ethyl 2-[(4S)-2-ethyl-1-methyl-6-oxo-2-azabicyclo[3.3.1]nonan-4-yl]acetate
CID 132552450
cis-ethyl (1S,5S)-5-(2-ethoxy-2-oxoethyl)-1-methyl-2,4-dioxocyclohexane-1-carboxylate
CID 98541699
ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
ethyl 2-(3,3,7,7-tetramethyl-2,4,5,6-tetrahydro-1H-inden-2-yl)acetate
CID 23049840
ethyl 2-[(3R,4S)-3-ethyl-2-oxopiperidin-4-yl]acetate
CID 131843994
ethyl 2-(2,3-dioxocyclopentyl)acetate
CID 91389872

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate (CID 11128353) is ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate is CCOC(=O)C[C@H]1CC[C@]2(C)CCCC(=O)[C@H]12.
What is the InChIKey of ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate?
The InChIKey is PTBMRFAXZPOITL-SWHYSGLUSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-17-12(16)9-10-6-8-14(2)7-4-5-11(15)13(10)14/h10,13H,3-9H2,1-2H3/t10-,13+,14+/m1/s1.
What are the key properties of ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate?
ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate has a molecular weight of 238.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]acetate is sourced from PubChem (CID 11128353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).