5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane

C39H68O8Si2 — CID 161295483

IUPAC5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane
SMILESC#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](C)(C)C(C)(C)C.C=C[C@H]1OC(C)(C)O[C@H]1CCC(CC#CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O5Si.C19H34O3Si/c1-9-16-17(24-20(5,6)23-16)14-13-15(11-10-12-18(21)22)25-26(7,8)19(2,3)4;1-10-12-15(22-23(8,9)18(3,4)5)13-14-17-16(11-2)20-19(6,7)21-17/h9,15-17H,1,11,13-14H2,2-8H3,(H,21,22);1,11,15-17H,2,12-14H2,3-9H3/t2*15?,16-,17+/m11/s1
InChIKeyVGXKWJXRLYYRGB-MDQJLQTGSA-N
MW721.14 g/mol
LogP9.23
Rot. Bonds14

About 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane

5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane (PubChem CID 161295483) has the molecular formula C39H68O8Si2 and a molecular weight of 721.14 g/mol. Its IUPAC name is 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane.

Molecular Properties

Compound Name5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane
PubChem CID161295483
Molecular FormulaC39H68O8Si2
Molecular Weight721.14 g/mol
Exact Mass720.45
IUPAC Name5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane
SMILESC#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](C)(C)C(C)(C)C.C=C[C@H]1OC(C)(C)O[C@H]1CCC(CC#CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H34O5Si.C19H34O3Si/c1-9-16-17(24-20(5,6)23-16)14-13-15(11-10-12-18(21)22)25-26(7,8)19(2,3)4;1-10-12-15(22-23(8,9)18(3,4)5)13-14-17-16(11-2)20-19(6,7)21-17/h9,15-17H,1,11,13-14H2,2-8H3,(H,21,22);1,11,15-17H,2,12-14H2,3-9H3/t2*15?,16-,17+/m11/s1
InChIKeyVGXKWJXRLYYRGB-MDQJLQTGSA-N
XLogP9.23
TPSA92.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.14
LogP ≤ 59.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]pentan-2-yl] (3S)-3-[tert-butyl(dimethyl)silyl]oxypent-4-enoate
CID 135022818
tert-butyl-[(1R)-1-[(4S,5S)-5-[(1R)-1-[tert-butyl(dimethyl)silyl]oxybut-3-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-ynoxy]-dimethylsilane
CID 11442711
(3R)-3-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oct-7-en-1-yn-3-ol
CID 101154486
tert-butyl-dimethyl-[(4S)-oct-1-yn-4-yl]oxysilane
CID 129405343
(3R)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynal
CID 11218406
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902
tert-butyl-dimethyl-(1-phenylhex-5-yn-3-yloxy)silane
CID 139249096
4-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)but-1-en-2-yl acetate
CID 132917848
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932711
(2S,10S)-2,10-bis[[tert-butyl(dimethyl)silyl]oxy]trideca-4,7-diyn-6-one
CID 11751320
[(4R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,6R)-2,2-dimethyl-6-[(E)-2-phenylethenyl]-1,3-dioxan-4-yl]hept-1-en-4-yl] prop-2-enoate
CID 132553674
[(4S,5R)-5-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 54768208

Frequently Asked Questions

What is the IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane?
The IUPAC name of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane (CID 161295483) is 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane.
What is the SMILES notation for 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane?
The canonical SMILES for 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane is C#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](C)(C)C(C)(C)C.C=C[C@H]1OC(C)(C)O[C@H]1CCC(CC#CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane?
The InChIKey is VGXKWJXRLYYRGB-MDQJLQTGSA-N. The full InChI is InChI=1S/C20H34O5Si.C19H34O3Si/c1-9-16-17(24-20(5,6)23-16)14-13-15(11-10-12-18(21)22)25-26(7,8)19(2,3)4;1-10-12-15(22-23(8,9)18(3,4)5)13-14-17-16(11-2)20-19(6,7)21-17/h9,15-17H,1,11,13-14H2,2-8H3,(H,21,22);1,11,15-17H,2,12-14H2,3-9H3/t2*15?,16-,17+/m11/s1.
What are the key properties of 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane?
5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane has a molecular weight of 721.14 g/mol, XLogP of 9.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane is sourced from PubChem (CID 161295483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).