3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile

C18H17NO3 — CID 162407697

IUPAC3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile
SMILESC=C(c1cccc(C#N)c1)[C@H]1CO[C@@]2(C)C=CC(=O)C[C@H]2O1
InChIInChI=1S/C18H17NO3/c1-12(14-5-3-4-13(8-14)10-19)16-11-21-18(2)7-6-15(20)9-17(18)22-16/h3-8,16-17H,1,9,11H2,2H3/t16-,17-,18+/m1/s1
InChIKeyUCDQKFJUQZNUHK-KURKYZTESA-N
MW295.34 g/mol
LogP2.64
Rot. Bonds2

About 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile

3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile (PubChem CID 162407697) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile.

Molecular Properties

Compound Name3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile
PubChem CID162407697
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile
SMILESC=C(c1cccc(C#N)c1)[C@H]1CO[C@@]2(C)C=CC(=O)C[C@H]2O1
InChIInChI=1S/C18H17NO3/c1-12(14-5-3-4-13(8-14)10-19)16-11-21-18(2)7-6-15(20)9-17(18)22-16/h3-8,16-17H,1,9,11H2,2H3/t16-,17-,18+/m1/s1
InChIKeyUCDQKFJUQZNUHK-KURKYZTESA-N
XLogP2.64
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile?
The IUPAC name of 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile (CID 162407697) is 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile.
What is the SMILES notation for 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile?
The canonical SMILES for 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile is C=C(c1cccc(C#N)c1)[C@H]1CO[C@@]2(C)C=CC(=O)C[C@H]2O1.
What is the InChIKey of 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile?
The InChIKey is UCDQKFJUQZNUHK-KURKYZTESA-N. The full InChI is InChI=1S/C18H17NO3/c1-12(14-5-3-4-13(8-14)10-19)16-11-21-18(2)7-6-15(20)9-17(18)22-16/h3-8,16-17H,1,9,11H2,2H3/t16-,17-,18+/m1/s1.
What are the key properties of 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile?
3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile has a molecular weight of 295.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S,4aS,8aR)-4a-methyl-7-oxo-2,3,8,8a-tetrahydro-1,4-benzodioxin-2-yl]ethenyl]benzonitrile is sourced from PubChem (CID 162407697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).