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

C22H44O5Si2 — CID 11797570

IUPACethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate
SMILESC=C(CC(=O)OCC)[C@H](C[C@]1(CO[Si](C)(C)C)OC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-13-24-19(23)14-17(2)18(26-29(11,12)20(3,4)5)15-22(21(6,7)27-22)16-25-28(8,9)10/h18H,2,13-16H2,1,3-12H3/t18-,22+/m0/s1
InChIKeyKSGPWDBDGXWICW-PGRDOPGGSA-N
MW444.76 g/mol
LogP5.68
Rot. Bonds11

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

ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate (PubChem CID 11797570) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate.

Molecular Properties

Compound Nameethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate
PubChem CID11797570
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Nameethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate
SMILESC=C(CC(=O)OCC)[C@H](C[C@]1(CO[Si](C)(C)C)OC1(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O5Si2/c1-13-24-19(23)14-17(2)18(26-29(11,12)20(3,4)5)15-22(21(6,7)27-22)16-25-28(8,9)10/h18H,2,13-16H2,1,3-12H3/t18-,22+/m0/s1
InChIKeyKSGPWDBDGXWICW-PGRDOPGGSA-N
XLogP5.68
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.68
H-Bond Donors ≤ 50
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

(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9,10,12-trimethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134980669
methyl (6S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4-(2-ethoxy-2-trimethylsilyloxyethenylidene)-6-(2-methyloxiran-2-yl)non-8-enoate
CID 10006639
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)-2-(hydroxymethyl)-3,3-dimethyloxiran-2-yl]-3-methylidenepentanoate
CID 10619309
(1R,3R,5R,6R,10R,13S,18S,19S)-5-[diethoxy(methyl)silyl]-6,13,19-trimethyl-8-methylidene-10-propyl-4,11,21-trioxatricyclo[16.2.1.03,5]henicosan-12-one
CID 72700972

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate?
The IUPAC name of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate (CID 11797570) is ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate.
What is the SMILES notation for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate?
The canonical SMILES for ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate is C=C(CC(=O)OCC)[C@H](C[C@]1(CO[Si](C)(C)C)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)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate?
The InChIKey is KSGPWDBDGXWICW-PGRDOPGGSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-13-24-19(23)14-17(2)18(26-29(11,12)20(3,4)5)15-22(21(6,7)27-22)16-25-28(8,9)10/h18H,2,13-16H2,1,3-12H3/t18-,22+/m0/s1.
What are the key properties of ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate?
ethyl (4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2R)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate has a molecular weight of 444.76 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 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)-3,3-dimethyl-2-(trimethylsilyloxymethyl)oxiran-2-yl]-3-methylidenepentanoate is sourced from PubChem (CID 11797570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).