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

C23H37NO2 — CID 10109134

IUPAC(4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(C(C)(C)C)=N1)OC
InChIInChI=1S/C23H37NO2/c1-7-13-21(25-6)17-16-19(2)14-11-9-8-10-12-15-20-18-26-22(24-20)23(3,4)5/h7,9,11-12,14-15,20-21H,1,8,10,13,16-18H2,2-6H3/b11-9+,15-12-,19-14+/t20-,21+/m1/s1
InChIKeyTUAZPCDHSQTVIV-WURYWLRBSA-N
MW359.55 g/mol
LogP6.04
Rot. Bonds11

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

(4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole (PubChem CID 10109134) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole
PubChem CID10109134
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name(4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(C(C)(C)C)=N1)OC
InChIInChI=1S/C23H37NO2/c1-7-13-21(25-6)17-16-19(2)14-11-9-8-10-12-15-20-18-26-22(24-20)23(3,4)5/h7,9,11-12,14-15,20-21H,1,8,10,13,16-18H2,2-6H3/b11-9+,15-12-,19-14+/t20-,21+/m1/s1
InChIKeyTUAZPCDHSQTVIV-WURYWLRBSA-N
XLogP6.04
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 56.04
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)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole with MolForge

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Related Compounds

(4E,6E,10R)-10-methoxy-7-methyltrideca-4,6,12-trien-1-ol
CID 10922612
(5E,7E,11R)-11-methoxy-8-methyltetradeca-5,7,13-trienal
CID 102001360
tert-butyl-[(4E,6E,10R)-10-methoxy-7-methyltrideca-4,6,12-trienoxy]-diphenylsilane
CID 10504788
[(4R,7E,9E,13Z)-7-methyl-14-[(4R)-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazol-4-yl]tetradeca-1,7,9,13-tetraen-4-yl] benzoate
CID 73354445
(4R)-4-[(1Z,5E,7E,11R)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-2-[(1R,2S)-2-methylcyclopropyl]-4,5-dihydro-1,3-thiazole
CID 135036063
(4R,7E,9E)-13-[tert-butyl(dimethyl)silyl]oxy-7-methyltrideca-1,7,9-trien-4-ol
CID 10903884
(4R,7E)-9-bromo-4-methoxy-7-methylnona-1,7-diene
CID 139718586
2-tert-butyl-4-[(1Z,5E,7E)-8,11-dimethyltetradeca-1,5,7,13-tetraenyl]-1,3-thiazole
CID 59883030
2-methoxypent-4-en-1-ol
CID 90985403
(3E,5E)-9-[tert-butyl(dimethyl)silyl]oxy-6-methylnona-3,5-dien-1-ol
CID 102108791
(2S,6R)-6-methoxynon-8-en-2-ol
CID 46186048
4-methoxynon-1-ene
CID 13284925

Frequently Asked Questions

What is the IUPAC name of (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole (CID 10109134) is (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-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)(C)C)=N1)OC.
What is the InChIKey of (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole?
The InChIKey is TUAZPCDHSQTVIV-WURYWLRBSA-N. The full InChI is InChI=1S/C23H37NO2/c1-7-13-21(25-6)17-16-19(2)14-11-9-8-10-12-15-20-18-26-22(24-20)23(3,4)5/h7,9,11-12,14-15,20-21H,1,8,10,13,16-18H2,2-6H3/b11-9+,15-12-,19-14+/t20-,21+/m1/s1.
What are the key properties of (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole?
(4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole has a molecular weight of 359.55 g/mol, XLogP of 6.04, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-tert-butyl-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 10109134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).