(4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one

C32H47NO5Si — CID 123411232

IUPAC(4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[Si](O[C@@H](C)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C32H47NO5Si/c1-22(2)39(23(3)4,24(5)6)38-25(7)30(34)29(19-18-26-14-10-8-11-15-26)31(35)33-28(21-37-32(33)36)20-27-16-12-9-13-17-27/h8-17,22-25,28-30,34H,18-21H2,1-7H3/t25-,28+,29+,30-/m0/s1
InChIKeyDTUZASFPSNTHIO-XHDJHXHHSA-N
MW553.82 g/mol
LogP6.77
Rot. Bonds13

About (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one (PubChem CID 123411232) has the molecular formula C32H47NO5Si and a molecular weight of 553.82 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one
PubChem CID123411232
Molecular FormulaC32H47NO5Si
Molecular Weight553.82 g/mol
Exact Mass553.32
IUPAC Name(4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[Si](O[C@@H](C)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)(C(C)C)C(C)C
InChIInChI=1S/C32H47NO5Si/c1-22(2)39(23(3)4,24(5)6)38-25(7)30(34)29(19-18-26-14-10-8-11-15-26)31(35)33-28(21-37-32(33)36)20-27-16-12-9-13-17-27/h8-17,22-25,28-30,34H,18-21H2,1-7H3/t25-,28+,29+,30-/m0/s1
InChIKeyDTUZASFPSNTHIO-XHDJHXHHSA-N
XLogP6.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one (CID 123411232) is (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one is CC(C)[Si](O[C@@H](C)[C@H](O)[C@@H](CCc1ccccc1)C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)(C(C)C)C(C)C.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is DTUZASFPSNTHIO-XHDJHXHHSA-N. The full InChI is InChI=1S/C32H47NO5Si/c1-22(2)39(23(3)4,24(5)6)38-25(7)30(34)29(19-18-26-14-10-8-11-15-26)31(35)33-28(21-37-32(33)36)20-27-16-12-9-13-17-27/h8-17,22-25,28-30,34H,18-21H2,1-7H3/t25-,28+,29+,30-/m0/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 553.82 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(2R,3R,4S)-3-hydroxy-2-(2-phenylethyl)-4-tri(propan-2-yl)silyloxypentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 123411232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).