tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate

C17H26O3 — CID 102251092

IUPACtert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OC(C)(C)C)C[C@@]2(C)CC=C[C@]1(C)C2=O
InChIInChI=1S/C17H26O3/c1-11-12(13(18)20-15(2,3)4)10-16(5)8-7-9-17(11,6)14(16)19/h7,9,11-12H,8,10H2,1-6H3/t11-,12+,16-,17+/m1/s1
InChIKeyKJEUEHJZQGLEGW-AWBCAMRRSA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds1

About tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate

tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate (PubChem CID 102251092) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
PubChem CID102251092
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nametert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
SMILESC[C@@H]1[C@@H](C(=O)OC(C)(C)C)C[C@@]2(C)CC=C[C@]1(C)C2=O
InChIInChI=1S/C17H26O3/c1-11-12(13(18)20-15(2,3)4)10-16(5)8-7-9-17(11,6)14(16)19/h7,9,11-12H,8,10H2,1-6H3/t11-,12+,16-,17+/m1/s1
InChIKeyKJEUEHJZQGLEGW-AWBCAMRRSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate with MolForge

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Related Compounds

(1R,8S,9S,10R)-2,2,8,10-tetramethyl-3-oxatricyclo[7.3.1.05,10]tridec-6-en-4-one
CID 91120775
methyl 2-[(1R,4S,5S,6S,9S)-4-acetyl-5,9-dimethyl-5-tricyclo[7.2.1.01,6]dodec-10-enyl]acetate
CID 16069530
methyl (4aS,6S)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11323369
methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11358688
methyl (4aS,6R)-4,4-dimethyl-7-oxo-6-prop-2-enyl-2,3,5,6-tetrahydro-1H-naphthalene-4a-carboxylate
CID 11737477
Tert-butyl [2-methyl-2-(2-methyl-1-propenyl)-4-oxocyclohexyl]acetate
CID 13683356
Methyl 2,2-dimethyl-5-[(9z)-octadec-9-enoyl]-4,6-dioxocyclohexane-1-carboxylate
CID 25159233
tert-butyl (1R,3S,5R)-1,5-dimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate
CID 101382424
Tert-butyl 7-oxo-1,2,3,4,8,8a-hexahydronaphthalene-4a-carboxylate
CID 102319395
methyl (1S,5S,8aS)-1,5,6-trimethyl-5-(3-oxobutyl)-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 134972650
tert-butyl 3-[(5S)-5-methyl-4,9-dioxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 135031506
tert-butyl 3-[(5S)-5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl]propanoate
CID 135031507

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate (CID 102251092) is tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate is C[C@@H]1[C@@H](C(=O)OC(C)(C)C)C[C@@]2(C)CC=C[C@]1(C)C2=O.
What is the InChIKey of tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
The InChIKey is KJEUEHJZQGLEGW-AWBCAMRRSA-N. The full InChI is InChI=1S/C17H26O3/c1-11-12(13(18)20-15(2,3)4)10-16(5)8-7-9-17(11,6)14(16)19/h7,9,11-12H,8,10H2,1-6H3/t11-,12+,16-,17+/m1/s1.
What are the key properties of tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate?
tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4R,5S)-1,4,5-trimethyl-9-oxobicyclo[3.3.1]non-6-ene-3-carboxylate is sourced from PubChem (CID 102251092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).