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

C26H43NO4 — CID 11729744

IUPACtert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)OC
InChIInChI=1S/C26H43NO4/c1-9-15-23(29-8)19-18-21(2)16-13-11-10-12-14-17-22-20-30-26(6,7)27(22)24(28)31-25(3,4)5/h9,11,13-14,16-17,22-23H,1,10,12,15,18-20H2,2-8H3/b13-11+,17-14-,21-16+/t22-,23+/m1/s1
InChIKeyWKJQDDURAQXFBB-NNWUTEENSA-N
MW433.63 g/mol
LogP6.57
Rot. Bonds11

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

tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 11729744) has the molecular formula C26H43NO4 and a molecular weight of 433.63 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID11729744
Molecular FormulaC26H43NO4
Molecular Weight433.63 g/mol
Exact Mass433.32
IUPAC Nametert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)OC
InChIInChI=1S/C26H43NO4/c1-9-15-23(29-8)19-18-21(2)16-13-11-10-12-14-17-22-20-30-26(6,7)27(22)24(28)31-25(3,4)5/h9,11,13-14,16-17,22-23H,1,10,12,15,18-20H2,2-8H3/b13-11+,17-14-,21-16+/t22-,23+/m1/s1
InChIKeyWKJQDDURAQXFBB-NNWUTEENSA-N
XLogP6.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.63
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 11729744) is tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CC[C@@H](CC/C(C)=C/C=C/CC/C=C\[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WKJQDDURAQXFBB-NNWUTEENSA-N. The full InChI is InChI=1S/C26H43NO4/c1-9-15-23(29-8)19-18-21(2)16-13-11-10-12-14-17-22-20-30-26(6,7)27(22)24(28)31-25(3,4)5/h9,11,13-14,16-17,22-23H,1,10,12,15,18-20H2,2-8H3/b13-11+,17-14-,21-16+/t22-,23+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 433.63 g/mol, XLogP of 6.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(1Z,5E,7E,11R)-11-methoxy-8-methyltetradeca-1,5,7,13-tetraenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11729744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).