(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile

C13H17NO2 — CID 135187474

IUPAC(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)COCCC12
InChIInChI=1S/C13H17NO2/c1-12(2)10-4-5-16-8-13(10,3)6-9(7-14)11(12)15/h6,10H,4-5,8H2,1-3H3/t10?,13-/m1/s1
InChIKeyQOBXYVBEKJBFLQ-JLOHTSLTSA-N
MW219.28 g/mol
LogP2.09
Rot. Bonds

About (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile

(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile (PubChem CID 135187474) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile.

Molecular Properties

Compound Name(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile
PubChem CID135187474
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@]2(C)COCCC12
InChIInChI=1S/C13H17NO2/c1-12(2)10-4-5-16-8-13(10,3)6-9(7-14)11(12)15/h6,10H,4-5,8H2,1-3H3/t10?,13-/m1/s1
InChIKeyQOBXYVBEKJBFLQ-JLOHTSLTSA-N
XLogP2.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile?
The IUPAC name of (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile (CID 135187474) is (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile.
What is the SMILES notation for (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile?
The canonical SMILES for (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@]2(C)COCCC12.
What is the InChIKey of (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile?
The InChIKey is QOBXYVBEKJBFLQ-JLOHTSLTSA-N. The full InChI is InChI=1S/C13H17NO2/c1-12(2)10-4-5-16-8-13(10,3)6-9(7-14)11(12)15/h6,10H,4-5,8H2,1-3H3/t10?,13-/m1/s1.
What are the key properties of (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile?
(8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.09, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-5,5,8a-trimethyl-6-oxo-1,3,4,4a-tetrahydroisochromene-7-carbonitrile is sourced from PubChem (CID 135187474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).