(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole

C26H37NO3 — CID 134977242

IUPAC(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
SMILESCCCCCCCCCC#CCCC[C@H]1O[C@@H](OC)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C26H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-22-24-23(26(28-2)29-22)27-25(30-24)21-18-15-14-16-19-21/h14-16,18-19,22-24,26H,3-10,13,17,20H2,1-2H3/t22-,23-,24-,26-/m1/s1
InChIKeyLBQAMAMPYPVFTG-PMHJDTQVSA-N
MW411.59 g/mol
LogP5.89
Rot. Bonds12

About (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole

(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole (PubChem CID 134977242) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole.

Molecular Properties

Compound Name(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
PubChem CID134977242
Molecular FormulaC26H37NO3
Molecular Weight411.59 g/mol
Exact Mass411.28
IUPAC Name(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole
SMILESCCCCCCCCCC#CCCC[C@H]1O[C@@H](OC)[C@@H]2N=C(c3ccccc3)O[C@@H]21
InChIInChI=1S/C26H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-22-24-23(26(28-2)29-22)27-25(30-24)21-18-15-14-16-19-21/h14-16,18-19,22-24,26H,3-10,13,17,20H2,1-2H3/t22-,23-,24-,26-/m1/s1
InChIKeyLBQAMAMPYPVFTG-PMHJDTQVSA-N
XLogP5.89
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.59
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
The IUPAC name of (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole (CID 134977242) is (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole.
What is the SMILES notation for (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
The canonical SMILES for (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole is CCCCCCCCCC#CCCC[C@H]1O[C@@H](OC)[C@@H]2N=C(c3ccccc3)O[C@@H]21.
What is the InChIKey of (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
The InChIKey is LBQAMAMPYPVFTG-PMHJDTQVSA-N. The full InChI is InChI=1S/C26H37NO3/c1-3-4-5-6-7-8-9-10-11-12-13-17-20-22-24-23(26(28-2)29-22)27-25(30-24)21-18-15-14-16-19-21/h14-16,18-19,22-24,26H,3-10,13,17,20H2,1-2H3/t22-,23-,24-,26-/m1/s1.
What are the key properties of (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole?
(3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole has a molecular weight of 411.59 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6R,6aS)-4-methoxy-2-phenyl-6-tetradec-4-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole is sourced from PubChem (CID 134977242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).