[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate

C20H34O5Si — CID 102325931

IUPAC[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
SMILESC=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1CO
InChIInChI=1S/C20H34O5Si/c1-8-9-10-11-18(22)24-16(12-15(2)19-17(13-21)25-19)14-23-26(6,7)20(3,4)5/h16-17,19,21H,2,10-14H2,1,3-7H3/t16-,17+,19+/m0/s1
InChIKeyOQJJHNVFUNKXOV-YQVWRLOYSA-N
MW382.57 g/mol
LogP3.43
Rot. Bonds10

About [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate

[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (PubChem CID 102325931) has the molecular formula C20H34O5Si and a molecular weight of 382.57 g/mol. Its IUPAC name is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.

Molecular Properties

Compound Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
PubChem CID102325931
Molecular FormulaC20H34O5Si
Molecular Weight382.57 g/mol
Exact Mass382.22
IUPAC Name[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
SMILESC=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1CO
InChIInChI=1S/C20H34O5Si/c1-8-9-10-11-18(22)24-16(12-15(2)19-17(13-21)25-19)14-23-26(6,7)20(3,4)5/h16-17,19,21H,2,10-14H2,1,3-7H3/t16-,17+,19+/m0/s1
InChIKeyOQJJHNVFUNKXOV-YQVWRLOYSA-N
XLogP3.43
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.57
LogP ≤ 53.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1S,4R,13R,14R)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 42631983
(1R,4S,13S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 102325937
(1R,4S,13R,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-12-methylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 134887427
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 135074595
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1R)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 42631875
[(2R)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 42631876
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2S,3S)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 102325943
ethyl (4R)-4-[(2S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]-4-hydroxy-2-methylidenebutanoate
CID 57523001
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-[(1S)-1-hydroxy-2-methylidenehex-4-ynyl]oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate
CID 102325935
(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-2,9,10,12-tetramethylidene-5,15-dioxabicyclo[12.1.0]pentadecan-6-one
CID 177487191
(1R,4S,14S)-13-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,12-dimethylidene-5,15-dioxabicyclo[12.1.0]pentadec-9-yn-6-one
CID 177488936

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The IUPAC name of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate (CID 102325931) is [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate.
What is the SMILES notation for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The canonical SMILES for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is C=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)OC(=O)CCC#CC)[C@H]1O[C@@H]1CO.
What is the InChIKey of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
The InChIKey is OQJJHNVFUNKXOV-YQVWRLOYSA-N. The full InChI is InChI=1S/C20H34O5Si/c1-8-9-10-11-18(22)24-16(12-15(2)19-17(13-21)25-19)14-23-26(6,7)20(3,4)5/h16-17,19,21H,2,10-14H2,1,3-7H3/t16-,17+,19+/m0/s1.
What are the key properties of [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate?
[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate has a molecular weight of 382.57 g/mol, XLogP of 3.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3R)-3-(hydroxymethyl)oxiran-2-yl]pent-4-en-2-yl] hex-4-ynoate is sourced from PubChem (CID 102325931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).