[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate

C21H36O3 — CID 6428966

IUPAC[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C[C@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@@H]1C
InChIInChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1
InChIKeyMNBLJUIWDVQHEP-HOXBIYAJSA-N
MW336.52 g/mol
LogP5.12
Rot. Bonds5

About [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate

[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate (PubChem CID 6428966) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate.

Molecular Properties

Compound Name[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
PubChem CID6428966
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C[C@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@@H]1C
InChIInChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1
InChIKeyMNBLJUIWDVQHEP-HOXBIYAJSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate with MolForge

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Related Compounds

[(1R,5R,8R,12S)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] acetate
CID 23305099
(1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl) hexanoate
CID 85312889
[(1R,4S,6R)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-6-yl] heptanoate
CID 101195112
(4-docosanoyloxyoxolan-3-yl) docosanoate
CID 22892352
[(3R,5S)-5-hexanoyloxy-4-hydroxyoxan-3-yl] hexanoate
CID 129219687
(3-nonanoyloxycyclohexyl) nonanoate
CID 74221302
cyclopropyl decanoate
CID 154321154
bis(5-methyl-7-oxabicyclo[4.1.0]heptan-2-yl) hexanedioate
CID 57065727
(2-methoxycyclohexyl) hexanoate
CID 78887524
(4-methyl-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl) hexadecanoate
CID 146021103
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] decanoate
CID 12738088
[(1R,2R)-2-hydroxycyclohexyl] decanoate
CID 122221487

Frequently Asked Questions

What is the IUPAC name of [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate?
The IUPAC name of [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate (CID 6428966) is [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate.
What is the SMILES notation for [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate?
The canonical SMILES for [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate is CCCCCC(=O)O[C@@H]1C[C@]2(C)OC(C)(C)[C@@H]1CC1C2CC[C@@H]1C.
What is the InChIKey of [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate?
The InChIKey is MNBLJUIWDVQHEP-HOXBIYAJSA-N. The full InChI is InChI=1S/C21H36O3/c1-6-7-8-9-19(22)23-18-13-21(5)16-11-10-14(2)15(16)12-17(18)20(3,4)24-21/h14-18H,6-13H2,1-5H3/t14-,15?,16?,17+,18+,21-/m0/s1.
What are the key properties of [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate?
[(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate has a molecular weight of 336.52 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S,8R,12R)-1,5,9,9-tetramethyl-10-oxatricyclo[6.2.2.02,6]dodecan-12-yl] hexanoate is sourced from PubChem (CID 6428966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).