(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole

C25H37NO2 — CID 46702810

IUPAC(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
SMILESCCCCCCCCCCCCC/C=C1/OC[C@@H]2N=C(c3ccccc3)O[C@H]12
InChIInChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24-22(20-27-23)26-25(28-24)21-17-14-13-15-18-21/h13-15,17-19,22,24H,2-12,16,20H2,1H3/b23-19+/t22-,24-/m0/s1
InChIKeyQICKOOJVJPNBIW-DHMXGSSLSA-N
MW383.58 g/mol
LogP6.82
Rot. Bonds13

About (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole

(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole (PubChem CID 46702810) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
PubChem CID46702810
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole
SMILESCCCCCCCCCCCCC/C=C1/OC[C@@H]2N=C(c3ccccc3)O[C@H]12
InChIInChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24-22(20-27-23)26-25(28-24)21-17-14-13-15-18-21/h13-15,17-19,22,24H,2-12,16,20H2,1H3/b23-19+/t22-,24-/m0/s1
InChIKeyQICKOOJVJPNBIW-DHMXGSSLSA-N
XLogP6.82
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-4-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]-5-tetradecyl-1,3,2-dioxathiolane 2-oxide
CID 56850905
(E,1R)-1-(2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)hexadec-2-en-1-ol
CID 134881393
4-(decoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 142009009
(4R)-4-(octadecoxymethyl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10025678
(1S,2S)-1-[(4S)-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]hexadecane-1,2-diol
CID 59097365
4-(1,3-dioxolan-2-yl)-2-phenyl-4,5-dihydro-1,3-oxazole
CID 10998512
N-butyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-amine
CID 101213990
dodecoxy-dimethyl-(2-phenylphenoxy)silane
CID 91744976
dimethyl-octoxy-(2-phenylphenoxy)silane
CID 91734404
1,1'-biphenyl;hexadecane
CID 173308514
(4S,6R)-4-(4-methylphenyl)-6-octadecyl-2-phenyl-5,6-dihydro-4H-1,3-oxazine
CID 98766627
(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 146308037

Frequently Asked Questions

What is the IUPAC name of (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole?
The IUPAC name of (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole (CID 46702810) is (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole.
What is the SMILES notation for (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole?
The canonical SMILES for (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole is CCCCCCCCCCCCC/C=C1/OC[C@@H]2N=C(c3ccccc3)O[C@H]12.
What is the InChIKey of (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole?
The InChIKey is QICKOOJVJPNBIW-DHMXGSSLSA-N. The full InChI is InChI=1S/C25H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23-24-22(20-27-23)26-25(28-24)21-17-14-13-15-18-21/h13-15,17-19,22,24H,2-12,16,20H2,1H3/b23-19+/t22-,24-/m0/s1.
What are the key properties of (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole?
(3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole has a molecular weight of 383.58 g/mol, XLogP of 6.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6E,6aS)-2-phenyl-6-tetradecylidene-4,6a-dihydro-3aH-furo[3,4-d][1,3]oxazole is sourced from PubChem (CID 46702810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).