ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate

C19H36O5Si — CID 10619309

IUPACethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate
SMILESC=C(CC(=O)OCC)[C@H](C[C@]1(CO)OC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O5Si/c1-10-22-16(21)11-14(2)15(23-25(8,9)17(3,4)5)12-19(13-20)18(6,7)24-19/h15,20H,2,10-13H2,1,3-9H3/t15-,19+/m0/s1
InChIKeyHUNJFOKDQLCVTC-HNAYVOBHSA-N
MW372.58 g/mol
LogP3.82
Rot. Bonds9

About ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate

ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate (PubChem CID 10619309) has the molecular formula C19H36O5Si and a molecular weight of 372.58 g/mol. Its IUPAC name is ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate
PubChem CID10619309
Molecular FormulaC19H36O5Si
Molecular Weight372.58 g/mol
Exact Mass372.23
IUPAC Nameethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate
SMILESC=C(CC(=O)OCC)[C@H](C[C@]1(CO)OC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O5Si/c1-10-22-16(21)11-14(2)15(23-25(8,9)17(3,4)5)12-19(13-20)18(6,7)24-19/h15,20H,2,10-13H2,1,3-9H3/t15-,19+/m0/s1
InChIKeyHUNJFOKDQLCVTC-HNAYVOBHSA-N
XLogP3.82
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S,9R,13R,14R,15R,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328657
(1S,6S,9R,13R,14R,15R,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 53328658
methyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(2-trimethylsilylethoxymethoxymethyl)oxiran-2-yl]-3-methylidenepentanoate
CID 10553034
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate
CID 11797570
(3R,4S)-4-acetyloxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylidenepentadecanoic acid
CID 17747698
(1S,6S,9R,13R,14S,15S,17R,19S)-14-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 56954376
(1S,6S,9R,13R,14S,15S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-15-hydroxy-6,13,19-trimethyl-11-methylidene-9-propyl-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 56954378
3-methylbut-3-enyl (2S)-2-[(1S,2S)-2-hydroxy-1-tri(propan-2-yl)silyloxypropyl]hexanoate
CID 101723862

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate?
The IUPAC name of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate (CID 10619309) is ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate.
What is the SMILES notation for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate?
The canonical SMILES for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate is C=C(CC(=O)OCC)[C@H](C[C@]1(CO)OC1(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate?
The InChIKey is HUNJFOKDQLCVTC-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H36O5Si/c1-10-22-16(21)11-14(2)15(23-25(8,9)17(3,4)5)12-19(13-20)18(6,7)24-19/h15,20H,2,10-13H2,1,3-9H3/t15-,19+/m0/s1.
What are the key properties of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate?
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate has a molecular weight of 372.58 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate is sourced from PubChem (CID 10619309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).