[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane

C37H68O7Si2 — CID 161250175

IUPAC[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si.C18H34O4Si/c1-10-12-15(22-23(8,9)18(3,4)5)13-14-17-16(11-2)20-19(6,7)21-17;1-9-10-14(22-23(7,8)17(2,3)4)11-12-15-16(13-19)21-18(5,6)20-15/h1,11,15-17H,2,12-14H2,3-9H3;1,14-16,19H,10-13H2,2-8H3/t15?,16-,17+;14?,15-,16+/m10/s1
InChIKeyVBDWOUWKWWALRD-HZGKITACSA-N
MW681.12 g/mol
LogP8.58
Rot. Bonds14

About [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane

[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane (PubChem CID 161250175) has the molecular formula C37H68O7Si2 and a molecular weight of 681.12 g/mol. Its IUPAC name is [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane.

Molecular Properties

Compound Name[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane
PubChem CID161250175
Molecular FormulaC37H68O7Si2
Molecular Weight681.12 g/mol
Exact Mass680.45
IUPAC Name[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O3Si.C18H34O4Si/c1-10-12-15(22-23(8,9)18(3,4)5)13-14-17-16(11-2)20-19(6,7)21-17;1-9-10-14(22-23(7,8)17(2,3)4)11-12-15-16(13-19)21-18(5,6)20-15/h1,11,15-17H,2,12-14H2,3-9H3;1,14-16,19H,10-13H2,2-8H3/t15?,16-,17+;14?,15-,16+/m10/s1
InChIKeyVBDWOUWKWWALRD-HZGKITACSA-N
XLogP8.58
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.12
LogP ≤ 58.58
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 [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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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Related Compounds

(1S,2R,3R)-1-[(2S,5S)-5-[(E)-4-[(4R,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]oxolan-2-yl]-3-methyl-1-triethylsilyloxyhex-5-yn-2-ol
CID 15953632
(1R)-1-[(2R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(E,1R,4R)-5-(1,3-dioxolan-2-yl)-1-(methoxymethoxy)-4-methylpent-2-enyl]oxolan-2-yl]-3-trimethylsilylprop-2-yn-1-ol
CID 138985048
tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane
CID 58714741
5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid;(2R)-pent-4-en-2-ol;[(2S)-pent-4-en-2-yl] 5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoate
CID 160951319
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
(1R,2E,6R,7S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1-(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol
CID 10510098
(1R,2E,6R,7S,8E)-1-[(2R,5R)-5-[(2R,5R)-5-[(E,1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hex-2-enyl]oxolan-2-yl]oxolan-2-yl]-1,7-bis(2-trimethylsilylethoxymethoxy)undeca-2,8-dien-6-ol
CID 10629726
(E,5S,6R,11R)-11-[(2R,5R)-5-[(2R,5R)-5-[(1R)-6-[tert-butyl(dimethyl)silyl]oxy-1-(2-trimethylsilylethoxymethoxy)hexyl]oxolan-2-yl]oxolan-2-yl]-6,11-bis(2-trimethylsilylethoxymethoxy)undec-9-en-5-ol
CID 10653483
(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropan-1-ol
CID 11674629
Tert-butyl-[1-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hex-5-yn-3-yloxy]-dimethylsilane
CID 21061811
(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxypropan-1-ol
CID 71722949
(3R,4S,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-prop-2-enyloxolan-2-ol
CID 101029045

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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 [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane (CID 161250175) is [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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 [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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 [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane?
The InChIKey is VBDWOUWKWWALRD-HZGKITACSA-N. The full InChI is InChI=1S/C19H34O3Si.C18H34O4Si/c1-10-12-15(22-23(8,9)18(3,4)5)13-14-17-16(11-2)20-19(6,7)21-17;1-9-10-14(22-23(7,8)17(2,3)4)11-12-15-16(13-19)21-18(5,6)20-15/h1,11,15-17H,2,12-14H2,3-9H3;1,14-16,19H,10-13H2,2-8H3/t15?,16-,17+;14?,15-,16+/m10/s1.
What are the key properties of [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;tert-butyl-[1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hex-5-yn-3-yloxy]-dimethylsilane?
[(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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 681.12 g/mol, XLogP of 8.58, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-[3-[tert-butyl(dimethyl)silyl]oxyhex-5-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;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 161250175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).