(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one

C28H37NO6Si — CID 59094974

IUPAC(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCO[Si](OC)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO6Si/c1-6-24(26(31)29-22(20-34-27(29)32)19-21-13-9-7-10-14-21)25(30)17-18-35-36(33-5,28(2,3)4)23-15-11-8-12-16-23/h6-16,22,24-25,30H,1,17-20H2,2-5H3/t22-,24-,25+,36?/m1/s1
InChIKeyIMQVWKPSIUAVEJ-UGTLILJDSA-N
MW511.69 g/mol
LogP3.94
Rot. Bonds11

About (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one (PubChem CID 59094974) has the molecular formula C28H37NO6Si and a molecular weight of 511.69 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one
PubChem CID59094974
Molecular FormulaC28H37NO6Si
Molecular Weight511.69 g/mol
Exact Mass511.24
IUPAC Name(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCO[Si](OC)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C28H37NO6Si/c1-6-24(26(31)29-22(20-34-27(29)32)19-21-13-9-7-10-14-21)25(30)17-18-35-36(33-5,28(2,3)4)23-15-11-8-12-16-23/h6-16,22,24-25,30H,1,17-20H2,2-5H3/t22-,24-,25+,36?/m1/s1
InChIKeyIMQVWKPSIUAVEJ-UGTLILJDSA-N
XLogP3.94
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.69
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one (CID 59094974) is (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one is C=C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCO[Si](OC)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is IMQVWKPSIUAVEJ-UGTLILJDSA-N. The full InChI is InChI=1S/C28H37NO6Si/c1-6-24(26(31)29-22(20-34-27(29)32)19-21-13-9-7-10-14-21)25(30)17-18-35-36(33-5,28(2,3)4)23-15-11-8-12-16-23/h6-16,22,24-25,30H,1,17-20H2,2-5H3/t22-,24-,25+,36?/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 511.69 g/mol, XLogP of 3.94, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3S)-5-(tert-butyl-methoxy-phenylsilyl)oxy-2-ethenyl-3-hydroxypentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 59094974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).