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

C14H19NO2 — CID 135263524

IUPAC(2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESC[C@@H]1CC[C@]2(C)C=C(C#N)C(=O)C(C)(C)[C@H]2O1
InChIInChI=1S/C14H19NO2/c1-9-5-6-14(4)7-10(8-15)11(16)13(2,3)12(14)17-9/h7,9,12H,5-6H2,1-4H3/t9-,12-,14-/m1/s1
InChIKeyVQSGCRCLBDDVBS-GAJTVXKRSA-N
MW233.31 g/mol
LogP2.62
Rot. Bonds

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

(2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (PubChem CID 135263524) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
PubChem CID135263524
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESC[C@@H]1CC[C@]2(C)C=C(C#N)C(=O)C(C)(C)[C@H]2O1
InChIInChI=1S/C14H19NO2/c1-9-5-6-14(4)7-10(8-15)11(16)13(2,3)12(14)17-9/h7,9,12H,5-6H2,1-4H3/t9-,12-,14-/m1/s1
InChIKeyVQSGCRCLBDDVBS-GAJTVXKRSA-N
XLogP2.62
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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 (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The IUPAC name of (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (CID 135263524) is (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.
What is the SMILES notation for (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The canonical SMILES for (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is C[C@@H]1CC[C@]2(C)C=C(C#N)C(=O)C(C)(C)[C@H]2O1.
What is the InChIKey of (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The InChIKey is VQSGCRCLBDDVBS-GAJTVXKRSA-N. The full InChI is InChI=1S/C14H19NO2/c1-9-5-6-14(4)7-10(8-15)11(16)13(2,3)12(14)17-9/h7,9,12H,5-6H2,1-4H3/t9-,12-,14-/m1/s1.
What are the key properties of (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
(2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,8aS)-2,4a,8,8-tetramethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is sourced from PubChem (CID 135263524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).