(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one

C25H36F3NO4Si — CID 88983225

IUPAC(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one
SMILESC=CCC(CC[C@H](O[Si](CC)(CC)CC)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H36F3NO4Si/c1-5-12-20(25(26,27)28)15-16-22(33-34(6-2,7-3)8-4)23(30)29-21(18-32-24(29)31)17-19-13-10-9-11-14-19/h5,9-11,13-14,20-22H,1,6-8,12,15-18H2,2-4H3/t20?,21-,22+/m1/s1
InChIKeyGKJZZWAIVJHHPK-PDQYLBCOSA-N
MW499.65 g/mol
LogP6.50
Rot. Bonds13

About (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one (PubChem CID 88983225) has the molecular formula C25H36F3NO4Si and a molecular weight of 499.65 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one
PubChem CID88983225
Molecular FormulaC25H36F3NO4Si
Molecular Weight499.65 g/mol
Exact Mass499.24
IUPAC Name(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one
SMILESC=CCC(CC[C@H](O[Si](CC)(CC)CC)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C25H36F3NO4Si/c1-5-12-20(25(26,27)28)15-16-22(33-34(6-2,7-3)8-4)23(30)29-21(18-32-24(29)31)17-19-13-10-9-11-14-19/h5,9-11,13-14,20-22H,1,6-8,12,15-18H2,2-4H3/t20?,21-,22+/m1/s1
InChIKeyGKJZZWAIVJHHPK-PDQYLBCOSA-N
XLogP6.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.65
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one (CID 88983225) is (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one is C=CCC(CC[C@H](O[Si](CC)(CC)CC)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is GKJZZWAIVJHHPK-PDQYLBCOSA-N. The full InChI is InChI=1S/C25H36F3NO4Si/c1-5-12-20(25(26,27)28)15-16-22(33-34(6-2,7-3)8-4)23(30)29-21(18-32-24(29)31)17-19-13-10-9-11-14-19/h5,9-11,13-14,20-22H,1,6-8,12,15-18H2,2-4H3/t20?,21-,22+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 499.65 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2S)-2-triethylsilyloxy-5-(trifluoromethyl)oct-7-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 88983225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).