(4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one

C35H42FNO5Si — CID 102325814

IUPAC(4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C(F)=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H42FNO5Si/c1-26(33(39)37-28(25-41-34(37)40)24-27-16-8-5-9-17-27)32(38)31(36)22-14-15-23-42-43(35(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-22,26,28,32,38H,14-15,23-25H2,1-4H3/b31-22-/t26-,28-,32-/m1/s1
InChIKeyGYYNZOZVYHFPHT-WIUWZQQASA-N
MW603.81 g/mol
LogP5.78
Rot. Bonds12

About (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102325814) has the molecular formula C35H42FNO5Si and a molecular weight of 603.81 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID102325814
Molecular FormulaC35H42FNO5Si
Molecular Weight603.81 g/mol
Exact Mass603.28
IUPAC Name(4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C(F)=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H42FNO5Si/c1-26(33(39)37-28(25-41-34(37)40)24-27-16-8-5-9-17-27)32(38)31(36)22-14-15-23-42-43(35(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-22,26,28,32,38H,14-15,23-25H2,1-4H3/b31-22-/t26-,28-,32-/m1/s1
InChIKeyGYYNZOZVYHFPHT-WIUWZQQASA-N
XLogP5.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.81
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one (CID 102325814) is (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)/C(F)=C/CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is GYYNZOZVYHFPHT-WIUWZQQASA-N. The full InChI is InChI=1S/C35H42FNO5Si/c1-26(33(39)37-28(25-41-34(37)40)24-27-16-8-5-9-17-27)32(38)31(36)22-14-15-23-42-43(35(2,3)4,29-18-10-6-11-19-29)30-20-12-7-13-21-30/h5-13,16-22,26,28,32,38H,14-15,23-25H2,1-4H3/b31-22-/t26-,28-,32-/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 603.81 g/mol, XLogP of 5.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(Z,2R,3R)-8-[tert-butyl(diphenyl)silyl]oxy-4-fluoro-3-hydroxy-2-methyloct-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102325814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).