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

C14H19NO2 — CID 135263531

IUPAC(4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1OCCC2
InChIInChI=1S/C14H19NO2/c1-4-14-6-5-7-17-12(14)13(2,3)11(16)10(8-14)9-15/h8,12H,4-7H2,1-3H3/t12-,14-/m1/s1
InChIKeySPYJYYFQWRGYHL-TZMCWYRMSA-N
MW233.31 g/mol
LogP2.62
Rot. Bonds1

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

(4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (PubChem CID 135263531) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
PubChem CID135263531
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1OCCC2
InChIInChI=1S/C14H19NO2/c1-4-14-6-5-7-17-12(14)13(2,3)11(16)10(8-14)9-15/h8,12H,4-7H2,1-3H3/t12-,14-/m1/s1
InChIKeySPYJYYFQWRGYHL-TZMCWYRMSA-N
XLogP2.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The IUPAC name of (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (CID 135263531) is (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.
What is the SMILES notation for (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The canonical SMILES for (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is CC[C@@]12C=C(C#N)C(=O)C(C)(C)[C@H]1OCCC2.
What is the InChIKey of (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The InChIKey is SPYJYYFQWRGYHL-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H19NO2/c1-4-14-6-5-7-17-12(14)13(2,3)11(16)10(8-14)9-15/h8,12H,4-7H2,1-3H3/t12-,14-/m1/s1.
What are the key properties of (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
(4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-ethyl-8,8-dimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is sourced from PubChem (CID 135263531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).