4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile

C23H23NO4 — CID 11696515

IUPAC4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile
SMILESCOc1oc([C@@H]2C/C(=C/C(C)=C\c3ccc(C#N)cc3)CO2)c(C)c(=O)c1C
InChIInChI=1S/C23H23NO4/c1-14(9-17-5-7-18(12-24)8-6-17)10-19-11-20(27-13-19)22-15(2)21(25)16(3)23(26-4)28-22/h5-10,20H,11,13H2,1-4H3/b14-9-,19-10-/t20-/m0/s1
InChIKeyGUQWWHJPZSZUOJ-VVBKOHJJSA-N
MW377.44 g/mol
LogP4.63
Rot. Bonds4

About 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile

4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile (PubChem CID 11696515) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile
PubChem CID11696515
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile
SMILESCOc1oc([C@@H]2C/C(=C/C(C)=C\c3ccc(C#N)cc3)CO2)c(C)c(=O)c1C
InChIInChI=1S/C23H23NO4/c1-14(9-17-5-7-18(12-24)8-6-17)10-19-11-20(27-13-19)22-15(2)21(25)16(3)23(26-4)28-22/h5-10,20H,11,13H2,1-4H3/b14-9-,19-10-/t20-/m0/s1
InChIKeyGUQWWHJPZSZUOJ-VVBKOHJJSA-N
XLogP4.63
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile (CID 11696515) is 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile is COc1oc([C@@H]2C/C(=C/C(C)=C\c3ccc(C#N)cc3)CO2)c(C)c(=O)c1C.
What is the InChIKey of 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile?
The InChIKey is GUQWWHJPZSZUOJ-VVBKOHJJSA-N. The full InChI is InChI=1S/C23H23NO4/c1-14(9-17-5-7-18(12-24)8-6-17)10-19-11-20(27-13-19)22-15(2)21(25)16(3)23(26-4)28-22/h5-10,20H,11,13H2,1-4H3/b14-9-,19-10-/t20-/m0/s1.
What are the key properties of 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile?
4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile has a molecular weight of 377.44 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z,3Z)-3-[(5S)-5-(6-methoxy-3,5-dimethyl-4-oxopyran-2-yl)oxolan-3-ylidene]-2-methylprop-1-enyl]benzonitrile is sourced from PubChem (CID 11696515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).