[(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C21H32O5 — CID 100945713

IUPAC[(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCC[C@@]1(C)CCC[C@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1=O
InChIInChI=1S/C21H32O5/c1-6-7-10-19(4)11-8-9-14(15(19)22)25-17(24)21-13-12-20(5,16(23)26-21)18(21,2)3/h14H,6-13H2,1-5H3/t14-,19-,20?,21?/m0/s1
InChIKeyUAJGIDVPUBRSPS-JAQFIQKLSA-N
MW364.48 g/mol
LogP3.97
Rot. Bonds5

About [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 100945713) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID100945713
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCCCC[C@@]1(C)CCC[C@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1=O
InChIInChI=1S/C21H32O5/c1-6-7-10-19(4)11-8-9-14(15(19)22)25-17(24)21-13-12-20(5,16(23)26-21)18(21,2)3/h14H,6-13H2,1-5H3/t14-,19-,20?,21?/m0/s1
InChIKeyUAJGIDVPUBRSPS-JAQFIQKLSA-N
XLogP3.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S,2R,5R)-5-methyl-1-pentyl-6-oxabicyclo[3.1.0]hexan-2-yl] (1S,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 102061980
(1-ethylpiperidin-3-yl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 23963304
[(2Z)-cyclododec-2-en-1-yl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 165430288
(1R,4S)-1-acetyl-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
CID 58715389
[(1R,2S,3R,4R)-3-hydroxy-6-oxo-7-oxabicyclo[2.2.1]heptan-2-yl] (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 10947292
2-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)oxyacetate
CID 140610090
(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 23852728
(2-methoxy-2-oxoethyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 558184
(1R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 10145242
(1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylic acid
CID 719817
(3,5-dimethylphenyl) (1S,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 2234363
(4-methylphenyl) 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
CID 4861582

Frequently Asked Questions

What is the IUPAC name of [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 100945713) is [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CCCC[C@@]1(C)CCC[C@H](OC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1=O.
What is the InChIKey of [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is UAJGIDVPUBRSPS-JAQFIQKLSA-N. The full InChI is InChI=1S/C21H32O5/c1-6-7-10-19(4)11-8-9-14(15(19)22)25-17(24)21-13-12-20(5,16(23)26-21)18(21,2)3/h14H,6-13H2,1-5H3/t14-,19-,20?,21?/m0/s1.
What are the key properties of [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S)-3-butyl-3-methyl-2-oxocyclohexyl] 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 100945713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).