ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate

C17H26O3 — CID 177412138

IUPACethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)=C[C@]2(C)C[C@@H](C)C[C@@H](C)[C@H]12
InChIInChI=1S/C17H26O3/c1-6-20-16(19)13-14-11(3)7-10(2)8-17(14,5)9-12(4)15(13)18/h9-11,13-14H,6-8H2,1-5H3/t10-,11+,13?,14+,17-/m0/s1
InChIKeyPTTMEJMYVOKBHY-WJGPMDSESA-N
MW278.39 g/mol
LogP3.38
Rot. Bonds2

About ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate

ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate (PubChem CID 177412138) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
PubChem CID177412138
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C(C)=C[C@]2(C)C[C@@H](C)C[C@@H](C)[C@H]12
InChIInChI=1S/C17H26O3/c1-6-20-16(19)13-14-11(3)7-10(2)8-17(14,5)9-12(4)15(13)18/h9-11,13-14H,6-8H2,1-5H3/t10-,11+,13?,14+,17-/m0/s1
InChIKeyPTTMEJMYVOKBHY-WJGPMDSESA-N
XLogP3.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate with MolForge

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Related Compounds

(1S,2S,4aR,6R,8S,8aR)-N-methoxy-N,2,3,4a,6,8-hexamethyl-2,5,6,7,8,8a-hexahydro-1H-naphthalene-1-carboxamide
CID 71714011
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl (4R)-3-methylidenebicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 164666506
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
ethyl (3S,4S)-4-methyl-2-oxopyrrolidine-3-carboxylate
CID 165064993
ethyl 3-methyl-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 163595725
diethyl (1R,2S,3S,4S)-4-hydroxy-2,4-dimethyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7367228
ethyl 2-(2,2,4-trimethylcyclopentyl)acetate
CID 54404876
ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
CID 103484900
ethyl (7S)-3,7-dimethyl-2-oxocycloheptane-1-carboxylate
CID 11789100

Frequently Asked Questions

What is the IUPAC name of ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate (CID 177412138) is ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate is CCOC(=O)C1C(=O)C(C)=C[C@]2(C)C[C@@H](C)C[C@@H](C)[C@H]12.
What is the InChIKey of ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
The InChIKey is PTTMEJMYVOKBHY-WJGPMDSESA-N. The full InChI is InChI=1S/C17H26O3/c1-6-20-16(19)13-14-11(3)7-10(2)8-17(14,5)9-12(4)15(13)18/h9-11,13-14H,6-8H2,1-5H3/t10-,11+,13?,14+,17-/m0/s1.
What are the key properties of ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate?
ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aR,6S,8R,8aR)-3,4a,6,8-tetramethyl-2-oxo-1,5,6,7,8,8a-hexahydronaphthalene-1-carboxylate is sourced from PubChem (CID 177412138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).