[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate

C17H28O3 — CID 139255197

IUPAC[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)CCC[C@@]2(C)OC(=O)C(C)(C)C
InChIInChI=1S/C17H28O3/c1-11-8-9-12-14(11)13(18)7-6-10-17(12,5)20-15(19)16(2,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+,17-/m1/s1
InChIKeyOFFKBHCMEAXMCC-ALYFQZSWSA-N
MW280.41 g/mol
LogP3.75
Rot. Bonds1

About [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate

[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate (PubChem CID 139255197) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
PubChem CID139255197
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CC[C@@H]2[C@H]1C(=O)CCC[C@@]2(C)OC(=O)C(C)(C)C
InChIInChI=1S/C17H28O3/c1-11-8-9-12-14(11)13(18)7-6-10-17(12,5)20-15(19)16(2,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+,17-/m1/s1
InChIKeyOFFKBHCMEAXMCC-ALYFQZSWSA-N
XLogP3.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-Methyl-8-oxodecahydro-4-azulenyl acetate
CID 21726147
[(1R,3aR,4R,7S,8aS)-1,4-dimethyl-8-oxo-7-prop-1-en-2-yl-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
CID 53235905
[(1R,3aR,4R,7S,8aS)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate
CID 139255199
6-Methyl-2-oxobicyclo[3.2.0]heptan-6-yl acetate
CID 12617847
ethyl (3aS,8aR)-2-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-6-carboxylate
CID 16098138
(1-oxo-3,3a,4,5,6,7,8,8a-octahydro-2H-azulen-5-yl) acetate
CID 20558078
(8a-ethyl-1,4,4,6-tetramethyl-2,3,3a,5,7,8-hexahydro-1H-azulen-6-yl) 2,2-dimethylbutanoate
CID 58527740
(3,6,8,8-Tetramethyl-1,2,3,3a,4,5,7,8a-octahydroazulen-6-yl) 2,2-dimethylbutanoate
CID 58895601
methyl 2-(3-oxo-2-pentyl-2,3a,4,5,6,7,8,8a-octahydro-1H-azulen-1-yl)acetate
CID 59932030
1,3a,9a-Trimethyl-1,4,5,5a,6,7,8a,9-octahydroazuleno[6,7-b]furan-2,8-dione
CID 69868264
3-(3-Oxocyclopentyl)pentan-3-yl 2,2-dimethylbutanoate
CID 118605267
tert-butyl 2-[(1R)-2,2,4,4-tetramethyl-5-oxocyclopentyl]acetate
CID 135208326

Frequently Asked Questions

What is the IUPAC name of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate (CID 139255197) is [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate is C[C@@H]1CC[C@@H]2[C@H]1C(=O)CCC[C@@]2(C)OC(=O)C(C)(C)C.
What is the InChIKey of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
The InChIKey is OFFKBHCMEAXMCC-ALYFQZSWSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-8-9-12-14(11)13(18)7-6-10-17(12,5)20-15(19)16(2,3)4/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+,17-/m1/s1.
What are the key properties of [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate?
[(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate has a molecular weight of 280.41 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3aR,4R,8aS)-1,4-dimethyl-8-oxo-1,2,3,3a,5,6,7,8a-octahydroazulen-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139255197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).