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

C50H86O11Si2 — CID 160951319

IUPAC5-[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
SMILESC=CC[C@@H](C)O.C=CC[C@H](C)OC(=O)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
InChIInChI=1S/C25H42O5Si.C20H34O5Si.C5H10O/c1-11-14-19(3)27-23(26)16-13-15-20(30-31(9,10)24(4,5)6)17-18-22-21(12-2)28-25(7,8)29-22;1-9-16-17(24-20(5,6)23-16)14-13-15(11-10-12-18(21)22)25-26(7,8)19(2,3)4;1-3-4-5(2)6/h11-12,19-22H,1-2,14-15,17-18H2,3-10H3;9,15-17H,1,11,13-14H2,2-8H3,(H,21,22);3,5-6H,1,4H2,2H3/t19-,20?,21+,22-;15?,16-,17+;5-/m011/s1
InChIKeySVULBDOJPZDFQA-SLKXWVKSSA-N
MW919.40 g/mol
LogP11.05
Rot. Bonds19

About 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

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 (PubChem CID 160951319) has the molecular formula C50H86O11Si2 and a molecular weight of 919.40 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;(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.

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;(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
PubChem CID160951319
Molecular FormulaC50H86O11Si2
Molecular Weight919.40 g/mol
Exact Mass918.57
IUPAC Name5-[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
SMILESC=CC[C@@H](C)O.C=CC[C@H](C)OC(=O)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
InChIInChI=1S/C25H42O5Si.C20H34O5Si.C5H10O/c1-11-14-19(3)27-23(26)16-13-15-20(30-31(9,10)24(4,5)6)17-18-22-21(12-2)28-25(7,8)29-22;1-9-16-17(24-20(5,6)23-16)14-13-15(11-10-12-18(21)22)25-26(7,8)19(2,3)4;1-3-4-5(2)6/h11-12,19-22H,1-2,14-15,17-18H2,3-10H3;9,15-17H,1,11,13-14H2,2-8H3,(H,21,22);3,5-6H,1,4H2,2H3/t19-,20?,21+,22-;15?,16-,17+;5-/m011/s1
InChIKeySVULBDOJPZDFQA-SLKXWVKSSA-N
XLogP11.05
TPSA139.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.40
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', '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;(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 with MolForge

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Launch Full Analysis

Related Compounds

5-[tert-butyl(dimethyl)silyl]oxy-7-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-ynoic acid
CID 11211251
[(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 11282371
[(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
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
carbon monoxide;cobalt;[(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 11320152
5-[Tert-butyl(dimethyl)silyl]oxy-7-(5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl)hept-2-ynoic acid
CID 21061833

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;(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?
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;(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) is 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.
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;(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?
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;(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 is C=CC[C@@H](C)O.C=CC[C@H](C)OC(=O)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;(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?
The InChIKey is SVULBDOJPZDFQA-SLKXWVKSSA-N. The full InChI is InChI=1S/C25H42O5Si.C20H34O5Si.C5H10O/c1-11-14-19(3)27-23(26)16-13-15-20(30-31(9,10)24(4,5)6)17-18-22-21(12-2)28-25(7,8)29-22;1-9-16-17(24-20(5,6)23-16)14-13-15(11-10-12-18(21)22)25-26(7,8)19(2,3)4;1-3-4-5(2)6/h11-12,19-22H,1-2,14-15,17-18H2,3-10H3;9,15-17H,1,11,13-14H2,2-8H3,(H,21,22);3,5-6H,1,4H2,2H3/t19-,20?,21+,22-;15?,16-,17+;5-/m011/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;(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?
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 has a molecular weight of 919.40 g/mol, XLogP of 11.05, 19 rotatable bonds, 2 hydrogen bond donors, and 10 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;(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 is sourced from PubChem (CID 160951319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).