(4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C31H51NO6Si — CID 11180516

IUPAC(4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](CCC[C@@]1(C)OC(C)(C)O[C@@H]1CCC(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H51NO6Si/c1-22(21-35-39(9,10)29(3,4)5)15-14-20-31(8)25(37-30(6,7)38-31)18-19-26(33)32-23(2)27(36-28(32)34)24-16-12-11-13-17-24/h11-13,16-17,22-23,25,27H,14-15,18-21H2,1-10H3/t22-,23-,25+,27-,31+/m0/s1
InChIKeyUSZRGHWILQVITJ-ANPFMDOFSA-N
MW561.84 g/mol
LogP7.61
Rot. Bonds11

About (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11180516) has the molecular formula C31H51NO6Si and a molecular weight of 561.84 g/mol. Its IUPAC name is (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11180516
Molecular FormulaC31H51NO6Si
Molecular Weight561.84 g/mol
Exact Mass561.35
IUPAC Name(4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](CCC[C@@]1(C)OC(C)(C)O[C@@H]1CCC(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H51NO6Si/c1-22(21-35-39(9,10)29(3,4)5)15-14-20-31(8)25(37-30(6,7)38-31)18-19-26(33)32-23(2)27(36-28(32)34)24-16-12-11-13-17-24/h11-13,16-17,22-23,25,27H,14-15,18-21H2,1-10H3/t22-,23-,25+,27-,31+/m0/s1
InChIKeyUSZRGHWILQVITJ-ANPFMDOFSA-N
XLogP7.61
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R,5S)-4-methyl-3-[(4S)-4-methylhexanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 57040880
3-[2-[5-[1-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 163053916
(4R,5S)-4-methyl-3-(2-methylsulfanylacetyl)-5-phenyl-1,3-oxazolidin-2-one
CID 11832333
(4R,5R)-4-methyl-5-phenyl-3-[(2R,4R)-2,4,8-trimethylnonanoyl]-1,3-oxazolidin-2-one
CID 91025395
(4S,5R)-4-methyl-3-[(3R)-4-methyl-3-phenylpentanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 102352854
(4R,5S)-3-(2-ethoxyacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 13438718
3-(4-chlorophenyl)propanoyl chloride;(4R,5S)-3-[3-(4-chlorophenyl)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 161425266
(4R,5S)-4-methyl-3-[(2R)-2-methylheptanoyl]-5-phenyl-1,3-oxazolidin-2-one
CID 69090577
(4R,5S)-4-methyl-3-[2-[4-(2-methylpropyl)phenyl]acetyl]-5-phenyl-1,3-oxazolidin-2-one
CID 11573880
S-(3-sulfanylpropyl) 4-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-4-oxobutanethioate
CID 10067553
4-methyl-5-phenyl-3-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)acetyl]-1,3-oxazolidin-2-one
CID 15290761
(4S,5R)-3-[(2S)-2-fluoro-3,3-dimethylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055387

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11180516) is (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H](CCC[C@@]1(C)OC(C)(C)O[C@@H]1CCC(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is USZRGHWILQVITJ-ANPFMDOFSA-N. The full InChI is InChI=1S/C31H51NO6Si/c1-22(21-35-39(9,10)29(3,4)5)15-14-20-31(8)25(37-30(6,7)38-31)18-19-26(33)32-23(2)27(36-28(32)34)24-16-12-11-13-17-24/h11-13,16-17,22-23,25,27H,14-15,18-21H2,1-10H3/t22-,23-,25+,27-,31+/m0/s1.
What are the key properties of (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 561.84 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11180516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).