(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile

C15H21NO2 — CID 135263647

IUPAC(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC[C@]12C=C(C#N)C(=O)C(C)(C)[C@@H]1O[C@H](C)CC2
InChIInChI=1S/C15H21NO2/c1-5-15-7-6-10(2)18-13(15)14(3,4)12(17)11(8-15)9-16/h8,10,13H,5-7H2,1-4H3/t10-,13+,15+/m1/s1
InChIKeyCSYLXGKMMJHPEJ-DGFSRKRXSA-N
MW247.34 g/mol
LogP3.01
Rot. Bonds1

About (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile

(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (PubChem CID 135263647) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
PubChem CID135263647
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC[C@]12C=C(C#N)C(=O)C(C)(C)[C@@H]1O[C@H](C)CC2
InChIInChI=1S/C15H21NO2/c1-5-15-7-6-10(2)18-13(15)14(3,4)12(17)11(8-15)9-16/h8,10,13H,5-7H2,1-4H3/t10-,13+,15+/m1/s1
InChIKeyCSYLXGKMMJHPEJ-DGFSRKRXSA-N
XLogP3.01
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The IUPAC name of (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (CID 135263647) is (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.
What is the SMILES notation for (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The canonical SMILES for (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is CC[C@]12C=C(C#N)C(=O)C(C)(C)[C@@H]1O[C@H](C)CC2.
What is the InChIKey of (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The InChIKey is CSYLXGKMMJHPEJ-DGFSRKRXSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-15-7-6-10(2)18-13(15)14(3,4)12(17)11(8-15)9-16/h8,10,13H,5-7H2,1-4H3/t10-,13+,15+/m1/s1.
What are the key properties of (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
(2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,8aR)-4a-ethyl-2,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is sourced from PubChem (CID 135263647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).