ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

C33H68O8Si3 — CID 11966837

IUPACethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C33H68O8Si3/c1-20-36-29(35)23(2)21-24(34)26-28(39-33(12,13)38-26)27(41-44(18,19)32(9,10)11)25(40-43(16,17)31(6,7)8)22-37-42(14,15)30(3,4)5/h24-28,34H,2,20-22H2,1,3-19H3/t24-,25+,26+,27+,28+/m0/s1
InChIKeyWEMSLTHZRWGKEY-DJOAIXOZSA-N
MW677.16 g/mol
LogP8.18
Rot. Bonds14

About ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate

ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (PubChem CID 11966837) has the molecular formula C33H68O8Si3 and a molecular weight of 677.16 g/mol. Its IUPAC name is ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
PubChem CID11966837
Molecular FormulaC33H68O8Si3
Molecular Weight677.16 g/mol
Exact Mass676.42
IUPAC Nameethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate
SMILESC=C(C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C33H68O8Si3/c1-20-36-29(35)23(2)21-24(34)26-28(39-33(12,13)38-26)27(41-44(18,19)32(9,10)11)25(40-43(16,17)31(6,7)8)22-37-42(14,15)30(3,4)5/h24-28,34H,2,20-22H2,1,3-19H3/t24-,25+,26+,27+,28+/m0/s1
InChIKeyWEMSLTHZRWGKEY-DJOAIXOZSA-N
XLogP8.18
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.16
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate (CID 11966837) is ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is C=C(C[C@H](O)[C@H]1OC(C)(C)O[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
The InChIKey is WEMSLTHZRWGKEY-DJOAIXOZSA-N. The full InChI is InChI=1S/C33H68O8Si3/c1-20-36-29(35)23(2)21-24(34)26-28(39-33(12,13)38-26)27(41-44(18,19)32(9,10)11)25(40-43(16,17)31(6,7)8)22-37-42(14,15)30(3,4)5/h24-28,34H,2,20-22H2,1,3-19H3/t24-,25+,26+,27+,28+/m0/s1.
What are the key properties of ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate?
ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate has a molecular weight of 677.16 g/mol, XLogP of 8.18, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[(4R,5R)-2,2-dimethyl-5-[(1S,2R)-1,2,3-tris[[tert-butyl(dimethyl)silyl]oxy]propyl]-1,3-dioxolan-4-yl]-4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 11966837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).