ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

C17H28O3 — CID 11300492

IUPACethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](C)CC(=O)[C@@H]2[C@@H]1CCCC2(C)C
InChIInChI=1S/C17H28O3/c1-6-20-15(19)17(5)11(2)10-13(18)14-12(17)8-7-9-16(14,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14-,17-/m0/s1
InChIKeyNPXSMAKSCJRTTE-GWIFVGGISA-N
MW280.41 g/mol
LogP3.61
Rot. Bonds2

About ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate

ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (PubChem CID 11300492) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
PubChem CID11300492
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(C)[C@@H](C)CC(=O)[C@@H]2[C@@H]1CCCC2(C)C
InChIInChI=1S/C17H28O3/c1-6-20-15(19)17(5)11(2)10-13(18)14-12(17)8-7-9-16(14,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14-,17-/m0/s1
InChIKeyNPXSMAKSCJRTTE-GWIFVGGISA-N
XLogP3.61
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-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

ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755
ethyl (1S,2S,8aS)-1,2,5-trimethyl-4-oxo-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11207788
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
CID 150061710
diethyl 4-oxo-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,1-dicarboxylate
CID 14817744
cis-ethyl (1S,6R)-6-ethyl-2,2-dimethylcyclohexane-1-carboxylate
CID 54441398
diethyl 2-oxobicyclo[3.1.0]hexane-6,6-dicarboxylate
CID 14321571
ethyl (1S,5S)-4,4-dimethyl-9-oxobicyclo[3.3.1]non-2-ene-1-carboxylate
CID 10609849
ethyl 2-methyl-1-(methylamino)cyclopentane-1-carboxylate
CID 65045182
ethyl (1S,3aR,6aR)-2-benzoyl-1-methyl-3,3a,4,5,6,6a-hexahydro-2H-pentalene-1-carboxylate
CID 135068416
ethyl 3-amino-2-[(2,2-dimethylcyclopentyl)amino]pyridine-4-carboxylate
CID 79873423
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl (3aS,5aS,9aR,9bS)-6,6-dimethyl-3-oxo-3a,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-9a-carboxylate
CID 135035103

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate (CID 11300492) is ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@@]1(C)[C@@H](C)CC(=O)[C@@H]2[C@@H]1CCCC2(C)C.
What is the InChIKey of ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
The InChIKey is NPXSMAKSCJRTTE-GWIFVGGISA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-15(19)17(5)11(2)10-13(18)14-12(17)8-7-9-16(14,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14-,17-/m0/s1.
What are the key properties of ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate?
ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,4aR,8aS)-1,2,5,5-tetramethyl-4-oxo-3,4a,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 11300492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).