[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

C12H20O3 — CID 15375850

IUPAC[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@]2(C)O[C@]2(C)C1
InChIInChI=1S/C12H20O3/c1-8(13)14-9-6-10(2,3)12(5)11(4,7-9)15-12/h9H,6-7H2,1-5H3/t9-,11+,12-/m0/s1
InChIKeyLEKWBQRCPUWFEA-WCQGTBRESA-N
MW212.29 g/mol
LogP2.29
Rot. Bonds1

About [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate

[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (PubChem CID 15375850) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
PubChem CID15375850
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(C)(C)[C@]2(C)O[C@]2(C)C1
InChIInChI=1S/C12H20O3/c1-8(13)14-9-6-10(2,3)12(5)11(4,7-9)15-12/h9H,6-7H2,1-5H3/t9-,11+,12-/m0/s1
InChIKeyLEKWBQRCPUWFEA-WCQGTBRESA-N
XLogP2.29
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[1,5,5-trimethyl-6-[(E)-3-oxobut-1-enyl]-7-oxabicyclo[4.1.0]heptan-3-yl] acetate
CID 101287970
[(1S,3R)-3-acetyl-3,4,4-trimethylcyclopentyl] acetate
CID 15375852
ethane;1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-ol
CID 145222521
(1,2,2-trimethylpiperidin-4-yl) acetate
CID 163597402
1,2,2,4,6,6-hexamethylpiperidine;(1,2,2,6,6-pentamethylpiperidin-4-yl) acetate
CID 158360818
(3-hydroxy-3,5,5-trimethylcyclohexyl) acetate
CID 143263923
(1-acetyloxy-2,2,6,6-tetramethylpiperidin-4-yl) acetate
CID 708860
[4-[(1R,4S)-4-acetyloxy-1,2,2-trimethylcyclopentyl]-4-oxobutyl] acetate
CID 10614027
(2,2,6,6-tetramethyl-1-propan-2-yloxypiperidin-4-yl) acetate
CID 89097628
(2Z,4E)-5-[(1R,8S)-3-acetyloxy-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpenta-2,4-dienoic acid
CID 91750632
(6-acetyloxycyclodecyl) acetate
CID 539578
(2,2,6,6-tetramethyl-1-prop-2-enoxypiperidin-4-yl) acetate
CID 101373916

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The IUPAC name of [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate (CID 15375850) is [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate.
What is the SMILES notation for [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The canonical SMILES for [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is CC(=O)O[C@H]1CC(C)(C)[C@]2(C)O[C@]2(C)C1.
What is the InChIKey of [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
The InChIKey is LEKWBQRCPUWFEA-WCQGTBRESA-N. The full InChI is InChI=1S/C12H20O3/c1-8(13)14-9-6-10(2,3)12(5)11(4,7-9)15-12/h9H,6-7H2,1-5H3/t9-,11+,12-/m0/s1.
What are the key properties of [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate?
[(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,6S)-1,5,5,6-tetramethyl-7-oxabicyclo[4.1.0]heptan-3-yl] acetate is sourced from PubChem (CID 15375850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).