(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole

C27H35NO2 — CID 10272666

IUPAC(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(/C=C/c2ccccc2)=N1)OC
InChIInChI=1S/C27H35NO2/c1-4-13-26(29-3)20-18-23(2)14-9-6-5-7-12-17-25-22-30-27(28-25)21-19-24-15-10-8-11-16-24/h4,6,8-12,14-17,19,21,25-26H,1,5,7,13,18,20,22H2,2-3H3/b9-6+,17-12-,21-19+,23-14+/t25-,26+/m1/s1
InChIKeyVOYMXUPQIBWHBB-ISRIDXCJSA-N
MW405.58 g/mol
LogP6.71
Rot. Bonds13

About (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole

(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 10272666) has the molecular formula C27H35NO2 and a molecular weight of 405.58 g/mol. Its IUPAC name is (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
PubChem CID10272666
Molecular FormulaC27H35NO2
Molecular Weight405.58 g/mol
Exact Mass405.27
IUPAC Name(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(/C=C/c2ccccc2)=N1)OC
InChIInChI=1S/C27H35NO2/c1-4-13-26(29-3)20-18-23(2)14-9-6-5-7-12-17-25-22-30-27(28-25)21-19-24-15-10-8-11-16-24/h4,6,8-12,14-17,19,21,25-26H,1,5,7,13,18,20,22H2,2-3H3/b9-6+,17-12-,21-19+,23-14+/t25-,26+/m1/s1
InChIKeyVOYMXUPQIBWHBB-ISRIDXCJSA-N
XLogP6.71
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.58
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole (CID 10272666) is (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole is C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(/C=C/c2ccccc2)=N1)OC.
What is the InChIKey of (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is VOYMXUPQIBWHBB-ISRIDXCJSA-N. The full InChI is InChI=1S/C27H35NO2/c1-4-13-26(29-3)20-18-23(2)14-9-6-5-7-12-17-25-22-30-27(28-25)21-19-24-15-10-8-11-16-24/h4,6,8-12,14-17,19,21,25-26H,1,5,7,13,18,20,22H2,2-3H3/b9-6+,17-12-,21-19+,23-14+/t25-,26+/m1/s1.
What are the key properties of (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole?
(4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 405.58 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2-[(E)-2-phenylethenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10272666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).