ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate

C18H34O6Si — CID 71522253

IUPACethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC=C(CC(OCOC)[C@@H]1O[C@@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H34O6Si/c1-9-21-17(19)13(2)10-14(22-12-20-6)16-15(24-16)11-23-25(7,8)18(3,4)5/h14-16H,2,9-12H2,1,3-8H3/t14?,15-,16+/m1/s1
InChIKeyZTCOLGWBHCFFFQ-JAIYHHTPSA-N
MW374.55 g/mol
LogP3.27
Rot. Bonds11

About ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate

ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (PubChem CID 71522253) has the molecular formula C18H34O6Si and a molecular weight of 374.55 g/mol. Its IUPAC name is ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
PubChem CID71522253
Molecular FormulaC18H34O6Si
Molecular Weight374.55 g/mol
Exact Mass374.21
IUPAC Nameethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
SMILESC=C(CC(OCOC)[C@@H]1O[C@@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C18H34O6Si/c1-9-21-17(19)13(2)10-14(22-12-20-6)16-15(24-16)11-23-25(7,8)18(3,4)5/h14-16H,2,9-12H2,1,3-8H3/t14?,15-,16+/m1/s1
InChIKeyZTCOLGWBHCFFFQ-JAIYHHTPSA-N
XLogP3.27
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.27
H-Bond Donors ≤ 50
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(R)-methyl 4-((2S,3R)-3-ethynyloxiran-2-yl)-4-(methoxymethoxy)-2-methylenebutanoate
CID 57523004
methyl (4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethenylidene-4-(methoxymethoxy)-6-methylhept-6-enoate
CID 24939031
methyl (4R)-4-[(2S,3R)-3-ethenyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
CID 57523005
(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 134887328
methyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
CID 134945877
[(2S,3R)-3-(2-methoxyethoxymethoxy)pent-4-en-2-yl] (4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(3R)-3-prop-2-enoyloxybutanoyl]oxyhexanoate
CID 135027951
(R)-ethyl 4-((2S,3R)-3-((tert-butyldimethylsilyloxy)methyl)oxiran-2-yl)-4-(methoxymethoxy)-2-methylenebutanoate
CID 57522091
ethyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
CID 57523001
Tert-butyl 2-[acetyloxy-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-diethyl-1,3-dioxolan-4-yl]methyl]prop-2-enoate
CID 69670018
methyl 4-[(2S,3R)-3-ethynyloxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate
CID 71522252
4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoic acid
CID 89525463
4-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoic acid
CID 89525465

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate (CID 71522253) is ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is C=C(CC(OCOC)[C@@H]1O[C@@H]1CO[Si](C)(C)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
The InChIKey is ZTCOLGWBHCFFFQ-JAIYHHTPSA-N. The full InChI is InChI=1S/C18H34O6Si/c1-9-21-17(19)13(2)10-14(22-12-20-6)16-15(24-16)11-23-25(7,8)18(3,4)5/h14-16H,2,9-12H2,1,3-8H3/t14?,15-,16+/m1/s1.
What are the key properties of ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate?
ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate has a molecular weight of 374.55 g/mol, XLogP of 3.27, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-(methoxymethoxy)-2-methylidenebutanoate is sourced from PubChem (CID 71522253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).