[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate

C33H68O8Si3 — CID 140502535

IUPAC[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)COC(C)=O
InChIInChI=1S/C33H68O8Si3/c1-17-44(18-2,19-3)41-30(33(12)29(40-33)24(4)21-37-25(5)35)27(23-39-43(15,16)32(9,10)11)28(36)26(20-34)22-38-42(13,14)31(6,7)8/h20,24,26-30,36H,17-19,21-23H2,1-16H3/t24-,26-,27-,28+,29+,30-,33-/m0/s1
InChIKeyXBPXTUDEBJOEHS-MBUIHJIMSA-N
MW677.16 g/mol
LogP7.57
Rot. Bonds19

About [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate

[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate (PubChem CID 140502535) has the molecular formula C33H68O8Si3 and a molecular weight of 677.16 g/mol. Its IUPAC name is [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate
PubChem CID140502535
Molecular FormulaC33H68O8Si3
Molecular Weight677.16 g/mol
Exact Mass676.42
IUPAC Name[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate
SMILESCC[Si](CC)(CC)O[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)COC(C)=O
InChIInChI=1S/C33H68O8Si3/c1-17-44(18-2,19-3)41-30(33(12)29(40-33)24(4)21-37-25(5)35)27(23-39-43(15,16)32(9,10)11)28(36)26(20-34)22-38-42(13,14)31(6,7)8/h20,24,26-30,36H,17-19,21-23H2,1-16H3/t24-,26-,27-,28+,29+,30-,33-/m0/s1
InChIKeyXBPXTUDEBJOEHS-MBUIHJIMSA-N
XLogP7.57
TPSA103.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate?
The IUPAC name of [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate (CID 140502535) is [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate.
What is the SMILES notation for [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate?
The canonical SMILES for [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate is CC[Si](CC)(CC)O[C@@H]([C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)[C@@H](C=O)CO[Si](C)(C)C(C)(C)C)[C@@]1(C)O[C@@H]1[C@@H](C)COC(C)=O.
What is the InChIKey of [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate?
The InChIKey is XBPXTUDEBJOEHS-MBUIHJIMSA-N. The full InChI is InChI=1S/C33H68O8Si3/c1-17-44(18-2,19-3)41-30(33(12)29(40-33)24(4)21-37-25(5)35)27(23-39-43(15,16)32(9,10)11)28(36)26(20-34)22-38-42(13,14)31(6,7)8/h20,24,26-30,36H,17-19,21-23H2,1-16H3/t24-,26-,27-,28+,29+,30-,33-/m0/s1.
What are the key properties of [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate?
[(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate has a molecular weight of 677.16 g/mol, XLogP of 7.57, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[(2R,3S)-3-[(1S,2S,3S,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-5-oxo-1-triethylsilyloxypentyl]-3-methyloxiran-2-yl]propyl] acetate is sourced from PubChem (CID 140502535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).