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

C20H23NO2 — CID 135263653

IUPAC(2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CC[C@@H](Cc3ccccc3)O[C@H]12
InChIInChI=1S/C20H23NO2/c1-19(2)17(22)15(13-21)12-20(3)10-9-16(23-18(19)20)11-14-7-5-4-6-8-14/h4-8,12,16,18H,9-11H2,1-3H3/t16-,18+,20+/m0/s1
InChIKeyZFOHMCSYBFGJKB-ILZDJORESA-N
MW309.41 g/mol
LogP3.84
Rot. Bonds2

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

(2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (PubChem CID 135263653) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.

Molecular Properties

Compound Name(2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
PubChem CID135263653
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Name(2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile
SMILESCC1(C)C(=O)C(C#N)=C[C@@]2(C)CC[C@@H](Cc3ccccc3)O[C@H]12
InChIInChI=1S/C20H23NO2/c1-19(2)17(22)15(13-21)12-20(3)10-9-16(23-18(19)20)11-14-7-5-4-6-8-14/h4-8,12,16,18H,9-11H2,1-3H3/t16-,18+,20+/m0/s1
InChIKeyZFOHMCSYBFGJKB-ILZDJORESA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The IUPAC name of (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile (CID 135263653) is (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile.
What is the SMILES notation for (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The canonical SMILES for (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is CC1(C)C(=O)C(C#N)=C[C@@]2(C)CC[C@@H](Cc3ccccc3)O[C@H]12.
What is the InChIKey of (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
The InChIKey is ZFOHMCSYBFGJKB-ILZDJORESA-N. The full InChI is InChI=1S/C20H23NO2/c1-19(2)17(22)15(13-21)12-20(3)10-9-16(23-18(19)20)11-14-7-5-4-6-8-14/h4-8,12,16,18H,9-11H2,1-3H3/t16-,18+,20+/m0/s1.
What are the key properties of (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile?
(2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile has a molecular weight of 309.41 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aR,8aS)-2-benzyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile is sourced from PubChem (CID 135263653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).