ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate

C25H50O5Si2 — CID 25107811

IUPACethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C)[C@H](CC(=O)OCC)O1
InChIInChI=1S/C25H50O5Si2/c1-14-19(29-31(10,11)24(4,5)6)23(30-32(12,13)25(7,8)9)21-16-18(3)20(28-21)17-22(26)27-15-2/h14,18-21,23H,1,15-17H2,2-13H3/t18-,19-,20+,21-,23-/m1/s1
InChIKeyDQXHIQVTPPYFBV-ZFVIQDPVSA-N
MW486.84 g/mol
LogP6.70
Rot. Bonds10

About ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate

ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate (PubChem CID 25107811) has the molecular formula C25H50O5Si2 and a molecular weight of 486.84 g/mol. Its IUPAC name is ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate
PubChem CID25107811
Molecular FormulaC25H50O5Si2
Molecular Weight486.84 g/mol
Exact Mass486.32
IUPAC Nameethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate
SMILESC=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C)[C@H](CC(=O)OCC)O1
InChIInChI=1S/C25H50O5Si2/c1-14-19(29-31(10,11)24(4,5)6)23(30-32(12,13)25(7,8)9)21-16-18(3)20(28-21)17-22(26)27-15-2/h14,18-21,23H,1,15-17H2,2-13H3/t18-,19-,20+,21-,23-/m1/s1
InChIKeyDQXHIQVTPPYFBV-ZFVIQDPVSA-N
XLogP6.70
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 56.70
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'}

Analyze ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate with MolForge

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Related Compounds

3-[2,3-Bis(trimethylsilyloxy)propyl]-5-dec-9-enyloxolan-2-one
CID 162820168
2-[(2S,3R,5R)-5-[(1S,2S)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]-3-trimethylstannylbut-3-enyl]-3-methyloxolan-2-yl]acetic acid
CID 72374675
(4R,5S,8S)-8-[(2R)-but-3-en-2-yl]-4-[tert-butyl(dimethyl)silyl]oxy-5-methyloxocan-2-one
CID 10914388
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-5-methylidene-2-tri(propan-2-yl)silyloxyhept-6-enyl]oxolan-2-yl]acetate
CID 15953256
(1S,6S,9R,13R,14S,15S,17R,19S)-14-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-15-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 56954377
ethyl 2-[(2R,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-3-methyl-2-tri(propan-2-yl)silyloxypent-4-enyl]oxolan-2-yl]acetate
CID 102150065
(1S,6S,9R,13R,14S,15S,17R,19S)-6,13,19-trimethyl-11-methylidene-9-propyl-14,15-bis(triethylsilyloxy)-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021871
(1S,6S,9R,13R,14S,15S,17R,19S)-15-[tert-butyl(dimethyl)silyl]oxy-6,13,19-trimethyl-11-methylidene-9-propyl-14-triethylsilyloxy-8,20-dioxabicyclo[15.2.1]icosan-7-one
CID 135021872
Diethyl 2-[7-[tert-butyl(dimethyl)silyl]oxyoct-1-en-3-yl]propanedioate
CID 53878703
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhex-5-enyl)-5-methyloxolan-2-one
CID 156755172
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyhept-6-enyl)-5-methyloxolan-2-one
CID 156755177
(3S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-(1-hydroxyoct-7-enyl)-5-methyloxolan-2-one
CID 156755181

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate (CID 25107811) is ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate is C=C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C[C@@H](C)[C@H](CC(=O)OCC)O1.
What is the InChIKey of ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate?
The InChIKey is DQXHIQVTPPYFBV-ZFVIQDPVSA-N. The full InChI is InChI=1S/C25H50O5Si2/c1-14-19(29-31(10,11)24(4,5)6)23(30-32(12,13)25(7,8)9)21-16-18(3)20(28-21)17-22(26)27-15-2/h14,18-21,23H,1,15-17H2,2-13H3/t18-,19-,20+,21-,23-/m1/s1.
What are the key properties of ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate?
ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate has a molecular weight of 486.84 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3R,5R)-5-[(1S,2R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]but-3-enyl]-3-methyloxolan-2-yl]acetate is sourced from PubChem (CID 25107811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).