[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate

C17H30O3 — CID 101195112

IUPAC[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)OC2(C)C
InChIInChI=1S/C17H30O3/c1-5-6-7-8-9-15(18)19-14-12-13-10-11-17(14,4)20-16(13,2)3/h13-14H,5-12H2,1-4H3/t13-,14+,17+/m0/s1
InChIKeyAFKLMIQYJRHCNK-JJRVBVJISA-N
MW282.42 g/mol
LogP4.24
Rot. Bonds6

About [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate

[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate (PubChem CID 101195112) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate.

Molecular Properties

Compound Name[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
PubChem CID101195112
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
SMILESCCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)OC2(C)C
InChIInChI=1S/C17H30O3/c1-5-6-7-8-9-15(18)19-14-12-13-10-11-17(14,4)20-16(13,2)3/h13-14H,5-12H2,1-4H3/t13-,14+,17+/m0/s1
InChIKeyAFKLMIQYJRHCNK-JJRVBVJISA-N
XLogP4.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate with MolForge

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Related Compounds

(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
acetic acid;[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] octanoate
CID 174817653
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
bis[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 168962192
cyclopropyl decanoate
CID 154321154
[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
CID 6428966
1-O-(3-pentyloctyl) 17-O-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 9-oxoheptadecanedioate
CID 170937807
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclobutyl pentadecanoate
CID 46229794
3-pentyloctyl 8-[[8-oxo-8-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]octyl]amino]octanoate
CID 168962303
[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] pentanoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-thiocyanatoacetate
CID 174833165
[4,6-di(octanoyloxy)-1,3,5-trioxan-2-yl] octanoate
CID 58711194

Frequently Asked Questions

What is the IUPAC name of [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate?
The IUPAC name of [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate (CID 101195112) is [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate.
What is the SMILES notation for [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate?
The canonical SMILES for [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate is CCCCCCC(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)OC2(C)C.
What is the InChIKey of [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate?
The InChIKey is AFKLMIQYJRHCNK-JJRVBVJISA-N. The full InChI is InChI=1S/C17H30O3/c1-5-6-7-8-9-15(18)19-14-12-13-10-11-17(14,4)20-16(13,2)3/h13-14H,5-12H2,1-4H3/t13-,14+,17+/m0/s1.
What are the key properties of [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate?
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate has a molecular weight of 282.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate is sourced from PubChem (CID 101195112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).