methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate

C38H60F3NO7 — CID 10628500

IUPACmethyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C(=O)OC)CO[C@@H](C(C)(C)C)N1C=O
InChIInChI=1S/C38H60F3NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(36(33(44)46-5)28-48-32(35(2,3)4)42(36)29-43)49-34(45)37(47-6,38(39,40)41)30-25-22-21-23-26-30/h21-23,25-26,29,31-32H,7-20,24,27-28H2,1-6H3/t31-,32+,36+,37+/m1/s1
InChIKeyHBSAOQBSTAKICX-WYORCNEFSA-N
MW699.89 g/mol
LogP9.04
Rot. Bonds23

About methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate

methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate (PubChem CID 10628500) has the molecular formula C38H60F3NO7 and a molecular weight of 699.89 g/mol. Its IUPAC name is methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate
PubChem CID10628500
Molecular FormulaC38H60F3NO7
Molecular Weight699.89 g/mol
Exact Mass699.43
IUPAC Namemethyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate
SMILESCCCCCCCCCCCCCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C(=O)OC)CO[C@@H](C(C)(C)C)N1C=O
InChIInChI=1S/C38H60F3NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(36(33(44)46-5)28-48-32(35(2,3)4)42(36)29-43)49-34(45)37(47-6,38(39,40)41)30-25-22-21-23-26-30/h21-23,25-26,29,31-32H,7-20,24,27-28H2,1-6H3/t31-,32+,36+,37+/m1/s1
InChIKeyHBSAOQBSTAKICX-WYORCNEFSA-N
XLogP9.04
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.89
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate?
The IUPAC name of methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate (CID 10628500) is methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate is CCCCCCCCCCCCCCCCC[C@@H](OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F)[C@]1(C(=O)OC)CO[C@@H](C(C)(C)C)N1C=O.
What is the InChIKey of methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate?
The InChIKey is HBSAOQBSTAKICX-WYORCNEFSA-N. The full InChI is InChI=1S/C38H60F3NO7/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31(36(33(44)46-5)28-48-32(35(2,3)4)42(36)29-43)49-34(45)37(47-6,38(39,40)41)30-25-22-21-23-26-30/h21-23,25-26,29,31-32H,7-20,24,27-28H2,1-6H3/t31-,32+,36+,37+/m1/s1.
What are the key properties of methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate?
methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate has a molecular weight of 699.89 g/mol, XLogP of 9.04, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-2-tert-butyl-3-formyl-4-[(1R)-1-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadecyl]-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 10628500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).