(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

C11H16O3 — CID 98088942

IUPAC(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C11H16O3/c1-11(2,13)9-5-3-6-7(4-5)14-10(12)8(6)9/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1
InChIKeyUVHZLBOWRJFGBT-QKCLAQEOSA-N
MW196.25 g/mol
LogP0.95
Rot. Bonds1

About (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one

(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 98088942) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID98088942
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC(C)(O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C11H16O3/c1-11(2,13)9-5-3-6-7(4-5)14-10(12)8(6)9/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1
InChIKeyUVHZLBOWRJFGBT-QKCLAQEOSA-N
XLogP0.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R,6S,7R,9S)-N-tert-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98532222
(1S,3R,6R,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylic acid
CID 98538987
(1S,3R,6S,7R,9R)-N,N-dimethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98511825
4-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)heptan-4-yl prop-2-enoate
CID 23569060
[dicyclohexyl-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl] 2-methylprop-2-enoate
CID 23569071
7-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)tridecan-7-yl 2-methylprop-2-enoate
CID 23569065
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-9-yl)methyl 2,2-dimethylbutanoate
CID 23562009
(1S,3R,6S,7R,9S)-N-ethyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98484155
(1R,3R,6R,7R,9S)-9-(2,6-dimethylpiperidine-1-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 53013452
(1S,3R,6S,7R,9S)-9-(morpholine-4-carbonyl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 98532251
(1S,3R,6S,7R,9S)-N-butyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 98475677
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078

Frequently Asked Questions

What is the IUPAC name of (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one (CID 98088942) is (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is CC(C)(O)[C@@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is UVHZLBOWRJFGBT-QKCLAQEOSA-N. The full InChI is InChI=1S/C11H16O3/c1-11(2,13)9-5-3-6-7(4-5)14-10(12)8(6)9/h5-9,13H,3-4H2,1-2H3/t5-,6+,7-,8+,9-/m1/s1.
What are the key properties of (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one?
(1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 196.25 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6S,7R,9R)-9-(2-hydroxypropan-2-yl)-4-oxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 98088942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).