(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile

C12H15NO2 — CID 139256618

IUPAC(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
SMILESCC(C)[C@]12C[C@@H](C#N)[C@](C)(C=CC1=O)O2
InChIInChI=1S/C12H15NO2/c1-8(2)12-6-9(7-13)11(3,15-12)5-4-10(12)14/h4-5,8-9H,6H2,1-3H3/t9-,11-,12+/m0/s1
InChIKeyUUYWUOYOUDIXFG-ZMLRMANQSA-N
MW205.26 g/mol
LogP1.84
Rot. Bonds1

About (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile

(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile (PubChem CID 139256618) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile.

Molecular Properties

Compound Name(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
PubChem CID139256618
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
SMILESCC(C)[C@]12C[C@@H](C#N)[C@](C)(C=CC1=O)O2
InChIInChI=1S/C12H15NO2/c1-8(2)12-6-9(7-13)11(3,15-12)5-4-10(12)14/h4-5,8-9H,6H2,1-3H3/t9-,11-,12+/m0/s1
InChIKeyUUYWUOYOUDIXFG-ZMLRMANQSA-N
XLogP1.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,5R)-1-methyl-5-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-en-2-one
CID 138983058
5-Methoxy-4-oxobicyclo[3.2.2]nona-2,8-diene-6-carbonitrile
CID 166447248
(1S,5S)-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 10559204
(1S,5S)-6-chloro-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 10703730
[(1S,5S)-6-cyano-1,5-dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-en-6-yl] acetate
CID 10799739
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
2-Oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 13355486
1,5-Dimethyl-2-oxo-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile
CID 85185594

Frequently Asked Questions

What is the IUPAC name of (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The IUPAC name of (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile (CID 139256618) is (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile.
What is the SMILES notation for (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The canonical SMILES for (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile is CC(C)[C@]12C[C@@H](C#N)[C@](C)(C=CC1=O)O2.
What is the InChIKey of (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
The InChIKey is UUYWUOYOUDIXFG-ZMLRMANQSA-N. The full InChI is InChI=1S/C12H15NO2/c1-8(2)12-6-9(7-13)11(3,15-12)5-4-10(12)14/h4-5,8-9H,6H2,1-3H3/t9-,11-,12+/m0/s1.
What are the key properties of (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile?
(1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile has a molecular weight of 205.26 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,6S)-5-methyl-2-oxo-1-propan-2-yl-8-oxabicyclo[3.2.1]oct-3-ene-6-carbonitrile is sourced from PubChem (CID 139256618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).