[(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

C25H42O5Si — CID 11282371

IUPAC[(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)OC(=O)C#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O5Si/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/h11-12,19-22H,1-2,14-15,17-18H2,3-10H3/t19-,20?,21+,22-/m0/s1
InChIKeyGGSKOHNZNKZXME-MNZIFLOXSA-N
MW450.69 g/mol
LogP5.76
Rot. Bonds10

About [(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

[(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 11282371) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is [(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 Name[(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 CID11282371
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Name[(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)OC(=O)C#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O5Si/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/h11-12,19-22H,1-2,14-15,17-18H2,3-10H3/t19-,20?,21+,22-/m0/s1
InChIKeyGGSKOHNZNKZXME-MNZIFLOXSA-N
XLogP5.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.76
H-Bond Donors ≤ 50
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': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(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 [(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) is [(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 [(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 [(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)OC(=O)C#CCC(CC[C@@H]1OC(C)(C)O[C@@H]1C=C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(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 GGSKOHNZNKZXME-MNZIFLOXSA-N. The full InChI is InChI=1S/C25H42O5Si/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/h11-12,19-22H,1-2,14-15,17-18H2,3-10H3/t19-,20?,21+,22-/m0/s1.
What are the key properties of [(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?
[(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 450.69 g/mol, XLogP of 5.76, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 11282371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).