ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate

C17H26O3 — CID 10356213

IUPACethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCCOC(=O)C1C(=O)[C@@H]2CC(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13
InChIInChI=1S/C17H26O3/c1-5-20-15(19)13-11-7-6-10(2)17(11)9-16(3,4)8-12(17)14(13)18/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13?,17-/m0/s1
InChIKeyNCNSPVKFXMTHQM-LHPDALFISA-N
MW278.39 g/mol
LogP3.22
Rot. Bonds2

About ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate

ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate (PubChem CID 10356213) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate
PubChem CID10356213
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate
SMILESCCOC(=O)C1C(=O)[C@@H]2CC(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13
InChIInChI=1S/C17H26O3/c1-5-20-15(19)13-11-7-6-10(2)17(11)9-16(3,4)8-12(17)14(13)18/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13?,17-/m0/s1
InChIKeyNCNSPVKFXMTHQM-LHPDALFISA-N
XLogP3.22
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 ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate with MolForge

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Related Compounds

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cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
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ethyl 5,5-dimethyl-2-oxocycloheptane-1-carboxylate
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diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 3-methoxy-6-methyl-2-oxocyclohexane-1-carboxylate
CID 71386109
ethyl (5R)-3-bromo-5-methyl-2-oxocyclopentane-1-carboxylate
CID 11379665
ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
CID 11378554
ethyl 2-hydroxy-3,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 11790517
ethyl 5,5,7,7-tetramethylspiro[2.5]octane-2-carboxylate
CID 67102506
ethyl 6-methyl-3-oxo-1-azabicyclo[2.2.2]octane-2-carboxylate
CID 156824486

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate?
The IUPAC name of ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate (CID 10356213) is ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate?
The canonical SMILES for ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate is CCOC(=O)C1C(=O)[C@@H]2CC(C)(C)C[C@@]23[C@@H](C)CC[C@@H]13.
What is the InChIKey of ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate?
The InChIKey is NCNSPVKFXMTHQM-LHPDALFISA-N. The full InChI is InChI=1S/C17H26O3/c1-5-20-15(19)13-11-7-6-10(2)17(11)9-16(3,4)8-12(17)14(13)18/h10-13H,5-9H2,1-4H3/t10-,11-,12-,13?,17-/m0/s1.
What are the key properties of ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate?
ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5S,8R)-2,10,10-trimethyl-7-oxotricyclo[6.3.0.01,5]undecane-6-carboxylate is sourced from PubChem (CID 10356213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).