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

C28H45NO7Si — CID 11145915

IUPAC(4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H]([C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C28H45NO7Si/c1-18(24(22-17-34-28(6,7)35-22)36-37(8,9)27(3,4)5)23(30)19(2)25(31)29-21(16-33-26(29)32)15-20-13-11-10-12-14-20/h10-14,18-19,21-24,30H,15-17H2,1-9H3/t18-,19+,21+,22+,23-,24+/m1/s1
InChIKeyWSPFMQVEHWAJCF-YNFNHKPXSA-N
MW535.75 g/mol
LogP4.75
Rot. Bonds9

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

(4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 11145915) has the molecular formula C28H45NO7Si and a molecular weight of 535.75 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID11145915
Molecular FormulaC28H45NO7Si
Molecular Weight535.75 g/mol
Exact Mass535.30
IUPAC Name(4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H]([C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C28H45NO7Si/c1-18(24(22-17-34-28(6,7)35-22)36-37(8,9)27(3,4)5)23(30)19(2)25(31)29-21(16-33-26(29)32)15-20-13-11-10-12-14-20/h10-14,18-19,21-24,30H,15-17H2,1-9H3/t18-,19+,21+,22+,23-,24+/m1/s1
InChIKeyWSPFMQVEHWAJCF-YNFNHKPXSA-N
XLogP4.75
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.75
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

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-[(2R)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030321
(4R)-4-benzyl-3-[(2S)-2-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030324
(4S)-4-benzyl-3-[(2R)-2-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]propanoyl]-1,3-oxazolidin-2-one
CID 101030325
(4R)-4-benzyl-3-[(2R,3S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanoyl]-1,3-oxazolidin-2-one
CID 11112627
(4R)-4-benzyl-3-[(2R,3S,4R,5R)-3-hydroxy-2,4-dimethyl-5-tri(propan-2-yl)silyloxyhexanoyl]-1,3-oxazolidin-2-one
CID 10962013
(5S)-1-benzyl-5-[(R)-[tert-butyl(dimethyl)silyl]oxy-[(4S,5R)-5-[(1R)-1,2-dihydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]pyrrolidin-2-one
CID 11038157
(4R)-4-benzyl-3-[(2R,3S,4S,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-methoxy-2,4-dimethyloctanoyl]-1,3-oxazolidin-2-one
CID 11145791
(4R)-4-benzyl-3-[(E,2R,3S)-9-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,6-dimethylnon-6-enoyl]-1,3-oxazolidin-2-one
CID 11283232
(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 16080185
(4S)-4-benzyl-3-[(2S,3R,4R,6R)-6-[(4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2-ethyl-3-hydroxy-4-methylheptanoyl]-1,3-oxazolidin-2-one
CID 25053808
(4R)-4-benzyl-3-[(2R,3S)-4-[(4S,6S)-2,2-dimethyl-6-[(1R,2R)-2-methylcyclopropyl]-1,3-dioxan-4-yl]-3-(methoxymethoxy)-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 25208331

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one (CID 11145915) is (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one is C[C@H]([C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1COC(C)(C)O1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is WSPFMQVEHWAJCF-YNFNHKPXSA-N. The full InChI is InChI=1S/C28H45NO7Si/c1-18(24(22-17-34-28(6,7)35-22)36-37(8,9)27(3,4)5)23(30)19(2)25(31)29-21(16-33-26(29)32)15-20-13-11-10-12-14-20/h10-14,18-19,21-24,30H,15-17H2,1-9H3/t18-,19+,21+,22+,23-,24+/m1/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 535.75 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,4-dimethylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11145915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).