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

C31H51NO7Si — CID 11180704

IUPAC(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](CCC[C@@]1(C)OC(C)(C)O[C@@H]1C[C@H](O)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H51NO7Si/c1-21(20-36-40(9,10)29(3,4)5)15-14-18-31(8)25(38-30(6,7)39-31)19-24(33)27(34)32-22(2)26(37-28(32)35)23-16-12-11-13-17-23/h11-13,16-17,21-22,24-26,33H,14-15,18-20H2,1-10H3/t21-,22-,24-,25+,26-,31+/m0/s1
InChIKeyFJSXCVJCMGLCCY-JQSVVPPESA-N
MW577.84 g/mol
LogP6.58
Rot. Bonds11

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

(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11180704) has the molecular formula C31H51NO7Si and a molecular weight of 577.84 g/mol. Its IUPAC name is (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11180704
Molecular FormulaC31H51NO7Si
Molecular Weight577.84 g/mol
Exact Mass577.34
IUPAC Name(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](CCC[C@@]1(C)OC(C)(C)O[C@@H]1C[C@H](O)C(=O)N1C(=O)O[C@H](c2ccccc2)[C@@H]1C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H51NO7Si/c1-21(20-36-40(9,10)29(3,4)5)15-14-18-31(8)25(38-30(6,7)39-31)19-24(33)27(34)32-22(2)26(37-28(32)35)23-16-12-11-13-17-23/h11-13,16-17,21-22,24-26,33H,14-15,18-20H2,1-10H3/t21-,22-,24-,25+,26-,31+/m0/s1
InChIKeyFJSXCVJCMGLCCY-JQSVVPPESA-N
XLogP6.58
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.84
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11180704) is (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H](CCC[C@@]1(C)OC(C)(C)O[C@@H]1C[C@H](O)C(=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-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is FJSXCVJCMGLCCY-JQSVVPPESA-N. The full InChI is InChI=1S/C31H51NO7Si/c1-21(20-36-40(9,10)29(3,4)5)15-14-18-31(8)25(38-30(6,7)39-31)19-24(33)27(34)32-22(2)26(37-28(32)35)23-16-12-11-13-17-23/h11-13,16-17,21-22,24-26,33H,14-15,18-20H2,1-10H3/t21-,22-,24-,25+,26-,31+/m0/s1.
What are the key properties of (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 577.84 g/mol, XLogP of 6.58, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[(2S)-3-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]-2-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11180704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).