(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one

C12H20O3 — CID 805050

IUPAC(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(O)[C@H]1CC[C@@]2(C)C[C@@H]1CC(=O)O2
InChIInChI=1S/C12H20O3/c1-11(2,14)9-4-5-12(3)7-8(9)6-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyUCNVHUDEDNIHNJ-AUTRQRHGSA-N
MW212.29 g/mol
LogP1.88
Rot. Bonds1

About (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one

(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one (PubChem CID 805050) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one.

Molecular Properties

Compound Name(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
PubChem CID805050
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one
SMILESCC(C)(O)[C@H]1CC[C@@]2(C)C[C@@H]1CC(=O)O2
InChIInChI=1S/C12H20O3/c1-11(2,14)9-4-5-12(3)7-8(9)6-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9-,12-/m0/s1
InChIKeyUCNVHUDEDNIHNJ-AUTRQRHGSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
The IUPAC name of (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one (CID 805050) is (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one.
What is the SMILES notation for (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
The canonical SMILES for (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one is CC(C)(O)[C@H]1CC[C@@]2(C)C[C@@H]1CC(=O)O2.
What is the InChIKey of (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
The InChIKey is UCNVHUDEDNIHNJ-AUTRQRHGSA-N. The full InChI is InChI=1S/C12H20O3/c1-11(2,14)9-4-5-12(3)7-8(9)6-10(13)15-12/h8-9,14H,4-7H2,1-3H3/t8-,9-,12-/m0/s1.
What are the key properties of (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one?
(1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one has a molecular weight of 212.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-(2-hydroxypropan-2-yl)-1-methyl-2-oxabicyclo[3.3.1]nonan-3-one is sourced from PubChem (CID 805050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).