[(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate

C20H40O6Si — CID 11732217

IUPAC[(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C20H40O6Si/c1-11-17(25-14-23-8)15(12-26-27(9,10)20(5,6)7)16(21)13-24-18(22)19(2,3)4/h11,15-17,21H,1,12-14H2,2-10H3/t15-,16+,17+/m0/s1
InChIKeyQHRBAHXVPKAXHB-GVDBMIGSSA-N
MW404.62 g/mol
LogP3.75
Rot. Bonds11

About [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate

[(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate (PubChem CID 11732217) has the molecular formula C20H40O6Si and a molecular weight of 404.62 g/mol. Its IUPAC name is [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate
PubChem CID11732217
Molecular FormulaC20H40O6Si
Molecular Weight404.62 g/mol
Exact Mass404.26
IUPAC Name[(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate
SMILESC=C[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)(C)C
InChIInChI=1S/C20H40O6Si/c1-11-17(25-14-23-8)15(12-26-27(9,10)20(5,6)7)16(21)13-24-18(22)19(2,3)4/h11,15-17,21H,1,12-14H2,2-10H3/t15-,16+,17+/m0/s1
InChIKeyQHRBAHXVPKAXHB-GVDBMIGSSA-N
XLogP3.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate (CID 11732217) is [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate is C=C[C@@H](OCOC)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H](O)COC(=O)C(C)(C)C.
What is the InChIKey of [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate?
The InChIKey is QHRBAHXVPKAXHB-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H40O6Si/c1-11-17(25-14-23-8)15(12-26-27(9,10)20(5,6)7)16(21)13-24-18(22)19(2,3)4/h11,15-17,21H,1,12-14H2,2-10H3/t15-,16+,17+/m0/s1.
What are the key properties of [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate?
[(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate has a molecular weight of 404.62 g/mol, XLogP of 3.75, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-hydroxy-4-(methoxymethoxy)hex-5-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 11732217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).