(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one

C12H20O3 — CID 101436876

IUPAC(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCCCCO[C@@H]1C[C@@]2(C)CCC(=O)[C@@H]1O2
InChIInChI=1S/C12H20O3/c1-3-4-7-14-10-8-12(2)6-5-9(13)11(10)15-12/h10-11H,3-8H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyCCIKCUQEKXTVLB-GRYCIOLGSA-N
MW212.29 g/mol
LogP2.08
Rot. Bonds4

About (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one

(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one (PubChem CID 101436876) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one.

Molecular Properties

Compound Name(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
PubChem CID101436876
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one
SMILESCCCCO[C@@H]1C[C@@]2(C)CCC(=O)[C@@H]1O2
InChIInChI=1S/C12H20O3/c1-3-4-7-14-10-8-12(2)6-5-9(13)11(10)15-12/h10-11H,3-8H2,1-2H3/t10-,11+,12-/m1/s1
InChIKeyCCIKCUQEKXTVLB-GRYCIOLGSA-N
XLogP2.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one?
The IUPAC name of (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one (CID 101436876) is (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one.
What is the SMILES notation for (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one?
The canonical SMILES for (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one is CCCCO[C@@H]1C[C@@]2(C)CCC(=O)[C@@H]1O2.
What is the InChIKey of (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one?
The InChIKey is CCIKCUQEKXTVLB-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-7-14-10-8-12(2)6-5-9(13)11(10)15-12/h10-11H,3-8H2,1-2H3/t10-,11+,12-/m1/s1.
What are the key properties of (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one?
(1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one has a molecular weight of 212.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7R)-7-butoxy-5-methyl-8-oxabicyclo[3.2.1]octan-2-one is sourced from PubChem (CID 101436876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).