(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile

C11H11NO3 — CID 11593666

IUPAC(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile
SMILESCO[C@]12C=C[C@H](C[C@@H]1C#N)[C@@]1(CO1)C2=O
InChIInChI=1S/C11H11NO3/c1-14-10-3-2-7(4-8(10)5-12)11(6-15-11)9(10)13/h2-3,7-8H,4,6H2,1H3/t7-,8-,10-,11+/m1/s1
InChIKeyGISRYRJXMQVETQ-OYBPUVFXSA-N
MW205.21 g/mol
LogP0.44
Rot. Bonds1

About (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile

(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile (PubChem CID 11593666) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile.

Molecular Properties

Compound Name(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile
PubChem CID11593666
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile
SMILESCO[C@]12C=C[C@H](C[C@@H]1C#N)[C@@]1(CO1)C2=O
InChIInChI=1S/C11H11NO3/c1-14-10-3-2-7(4-8(10)5-12)11(6-15-11)9(10)13/h2-3,7-8H,4,6H2,1H3/t7-,8-,10-,11+/m1/s1
InChIKeyGISRYRJXMQVETQ-OYBPUVFXSA-N
XLogP0.44
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 101247687
6-methoxy-2-oxo-3-azabicyclo[4.2.0]oct-4-ene-7-carbonitrile
CID 12631345
(1R,5S)-1-methoxybicyclo[3.2.0]hepta-3,6-dien-2-one
CID 12936375
4-methoxy-2-methyl-2-azabicyclo[2.2.0]hex-5-en-3-one
CID 557443
trans-(1R,3R)-2,2-dimethoxy-3-methylcyclobutane-1-carbonitrile
CID 71408381
(1R,5S)-1,5-dimethyl-4-oxo-8-oxabicyclo[3.2.1]oct-2-ene-6-carbonitrile
CID 11052196
(1S,3R,4S,7S)-7-butoxyspiro[bicyclo[2.2.2]oct-5-ene-3,2'-oxirane]-2-one
CID 102475542
(1S,8S)-8-hydroxy-5-oxo-2,3-dihydro-1H-pyrrolizine-1-carbonitrile
CID 10329626
(4aR,7R,7aR)-7a-methoxy-3,4,4a,7-tetrahydro-2H-cyclopenta[b]pyran-7-carbonitrile
CID 139121015
(1R,5R,7R,8R)-1-hydroxy-7,8-dimethoxy-7,8-dimethyl-6,9-dioxaspiro[4.5]dec-2-en-4-one
CID 102406005
(1S,4R,7R)-7-acetyl-3,3-dimethoxybicyclo[2.2.2]oct-5-en-2-one
CID 101401918
cis-(1S,2S)-2-[(E)-2-(furan-2-yl)ethenyl]-2-methoxycyclopropane-1-carbonitrile
CID 101394824

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile?
The IUPAC name of (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile (CID 11593666) is (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile.
What is the SMILES notation for (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile?
The canonical SMILES for (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile is CO[C@]12C=C[C@H](C[C@@H]1C#N)[C@@]1(CO1)C2=O.
What is the InChIKey of (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile?
The InChIKey is GISRYRJXMQVETQ-OYBPUVFXSA-N. The full InChI is InChI=1S/C11H11NO3/c1-14-10-3-2-7(4-8(10)5-12)11(6-15-11)9(10)13/h2-3,7-8H,4,6H2,1H3/t7-,8-,10-,11+/m1/s1.
What are the key properties of (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile?
(1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile has a molecular weight of 205.21 g/mol, XLogP of 0.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R)-1-methoxy-7-oxospiro[bicyclo[2.2.2]oct-5-ene-8,2'-oxirane]-2-carbonitrile is sourced from PubChem (CID 11593666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).