(2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile

C11H11NO3 — CID 15722961

IUPAC(2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile
SMILESCCO[C@@H]1OC2(C=CC(=O)C=C2)[C@H]1C#N
InChIInChI=1S/C11H11NO3/c1-2-14-10-9(7-12)11(15-10)5-3-8(13)4-6-11/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyRYOSBOCZVZQZJY-VHSXEESVSA-N
MW205.21 g/mol
LogP0.95
Rot. Bonds2

About (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile

(2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile (PubChem CID 15722961) has the molecular formula C11H11NO3 and a molecular weight of 205.21 g/mol. Its IUPAC name is (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile
PubChem CID15722961
Molecular FormulaC11H11NO3
Molecular Weight205.21 g/mol
Exact Mass205.07
IUPAC Name(2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile
SMILESCCO[C@@H]1OC2(C=CC(=O)C=C2)[C@H]1C#N
InChIInChI=1S/C11H11NO3/c1-2-14-10-9(7-12)11(15-10)5-3-8(13)4-6-11/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1
InChIKeyRYOSBOCZVZQZJY-VHSXEESVSA-N
XLogP0.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.21
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 101146425
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CID 71332770
1,1-diethoxyethane;4,4-dimethoxycyclohexa-2,5-dien-1-one
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(2R,3S)-2-ethoxy-3-nitro-3,4-dihydro-2H-pyran-6-carbonitrile
CID 7159996
3,4-diethoxydioxetane
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(2R,3S)-2,3-diethoxyoxirane
CID 10701862
2-(diethoxymethyl)-2H-furan-5-one
CID 10559449
4-ethoxy-5-methylidenecyclopent-2-en-1-one
CID 130030515
(2S,3S)-3-chloro-2-ethoxy-1-methyl-4-oxoazetidine-3-carbonitrile
CID 102090917
4-methoxy-4-methylcyclohexa-2,5-dien-1-one
CID 687255
2,2,4,4-tetrachloro-3-ethoxycyclobutan-1-one
CID 178075114
1,2-dioxaspiro[2.5]octa-4,7-dien-6-one
CID 71337471

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile?
The IUPAC name of (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile (CID 15722961) is (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile.
What is the SMILES notation for (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile?
The canonical SMILES for (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile is CCO[C@@H]1OC2(C=CC(=O)C=C2)[C@H]1C#N.
What is the InChIKey of (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile?
The InChIKey is RYOSBOCZVZQZJY-VHSXEESVSA-N. The full InChI is InChI=1S/C11H11NO3/c1-2-14-10-9(7-12)11(15-10)5-3-8(13)4-6-11/h3-6,9-10H,2H2,1H3/t9-,10+/m0/s1.
What are the key properties of (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile?
(2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile has a molecular weight of 205.21 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-ethoxy-7-oxo-1-oxaspiro[3.5]nona-5,8-diene-3-carbonitrile is sourced from PubChem (CID 15722961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).