(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one

C22H35NO5Si — CID 11112627

IUPAC(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO5Si/c1-16(19(24)12-13-28-29(5,6)22(2,3)4)20(25)23-18(15-27-21(23)26)14-17-10-8-7-9-11-17/h7-11,16,18-19,24H,12-15H2,1-6H3/t16-,18-,19+/m1/s1
InChIKeySTEJAIGOVCMNDI-QRQLOZEOSA-N
MW421.61 g/mol
LogP3.99
Rot. Bonds8

About (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one

(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 11112627) has the molecular formula C22H35NO5Si and a molecular weight of 421.61 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID11112627
Molecular FormulaC22H35NO5Si
Molecular Weight421.61 g/mol
Exact Mass421.23
IUPAC Name(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H35NO5Si/c1-16(19(24)12-13-28-29(5,6)22(2,3)4)20(25)23-18(15-27-21(23)26)14-17-10-8-7-9-11-17/h7-11,16,18-19,24H,12-15H2,1-6H3/t16-,18-,19+/m1/s1
InChIKeySTEJAIGOVCMNDI-QRQLOZEOSA-N
XLogP3.99
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.61
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49846983
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-4-methylidenenonanoyl]-1,3-oxazolidin-2-one
CID 49847056
(4S)-4-benzyl-3-[(E,2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)hex-4-enoyl]-1,3-oxazolidin-2-one
CID 72547436
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 102223808
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 102223812
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-1,1,1-trifluorobutan-2-yl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023007
(4S)-4-benzyl-3-[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-(2,2,2-trifluoroethyl)pent-4-enoyl]-1,3-oxazolidin-2-one
CID 135023031
tert-butyl 2-[(1S,5R)-5-[(1R,2S)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-1-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxopropyl]cyclopent-2-en-1-yl]acetate
CID 71479947
(4S)-4-Benzyl-3[(2S,3R)-(3-hydroxy-2-methylpentanoyl)]oxazolidin-2-on
CID 11022653
(4R)-4-benzyl-3-[(2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11060530
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 11953396

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one (CID 11112627) is (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one is C[C@@H](C(=O)N1C(=O)OC[C@H]1Cc1ccccc1)[C@@H](O)CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is STEJAIGOVCMNDI-QRQLOZEOSA-N. The full InChI is InChI=1S/C22H35NO5Si/c1-16(19(24)12-13-28-29(5,6)22(2,3)4)20(25)23-18(15-27-21(23)26)14-17-10-8-7-9-11-17/h7-11,16,18-19,24H,12-15H2,1-6H3/t16-,18-,19+/m1/s1.
What are the key properties of (4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one?
(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 421.61 g/mol, XLogP of 3.99, 8 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,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11112627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).