(4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine

C21H27NO2 — CID 144921178

IUPAC(4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine
SMILESC=C(/C=C/C1CCOC(C)(C)C1)N1C(=C)OC[C@H]1c1ccccc1
InChIInChI=1S/C21H27NO2/c1-16(10-11-18-12-13-24-21(3,4)14-18)22-17(2)23-15-20(22)19-8-6-5-7-9-19/h5-11,18,20H,1-2,12-15H2,3-4H3/b11-10+/t18?,20-/m0/s1
InChIKeyALHFXEMRVWUHGI-VRDFMGGGSA-N
MW325.45 g/mol
LogP4.81
Rot. Bonds4

About (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine

(4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine (PubChem CID 144921178) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine.

Molecular Properties

Compound Name(4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine
PubChem CID144921178
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name(4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine
SMILESC=C(/C=C/C1CCOC(C)(C)C1)N1C(=C)OC[C@H]1c1ccccc1
InChIInChI=1S/C21H27NO2/c1-16(10-11-18-12-13-24-21(3,4)14-18)22-17(2)23-15-20(22)19-8-6-5-7-9-19/h5-11,18,20H,1-2,12-15H2,3-4H3/b11-10+/t18?,20-/m0/s1
InChIKeyALHFXEMRVWUHGI-VRDFMGGGSA-N
XLogP4.81
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine?
The IUPAC name of (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine (CID 144921178) is (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine.
What is the SMILES notation for (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine?
The canonical SMILES for (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine is C=C(/C=C/C1CCOC(C)(C)C1)N1C(=C)OC[C@H]1c1ccccc1.
What is the InChIKey of (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine?
The InChIKey is ALHFXEMRVWUHGI-VRDFMGGGSA-N. The full InChI is InChI=1S/C21H27NO2/c1-16(10-11-18-12-13-24-21(3,4)14-18)22-17(2)23-15-20(22)19-8-6-5-7-9-19/h5-11,18,20H,1-2,12-15H2,3-4H3/b11-10+/t18?,20-/m0/s1.
What are the key properties of (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine?
(4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine has a molecular weight of 325.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3E)-4-(2,2-dimethyloxan-4-yl)buta-1,3-dien-2-yl]-2-methylidene-4-phenyl-1,3-oxazolidine is sourced from PubChem (CID 144921178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).