(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol

C43H70O6Si — CID 70857467

IUPAC(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](O)C(CC)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O)OCCO1
InChIInChI=1S/C43H70O6Si/c1-8-10-11-15-24-31-43(46-35-36-47-43)32-25-16-13-12-14-23-30-39(44)42(9-2,49-41(6,7)45)33-34-48-50(40(3,4)5,37-26-19-17-20-27-37)38-28-21-18-22-29-38/h17-23,26-30,39,44-45H,8-16,24-25,31-36H2,1-7H3/b30-23+/t39-,42?/m0/s1
InChIKeyIQMPFXXHWRENFW-PBBBZYPBSA-N
MW711.11 g/mol
LogP9.21
Rot. Bonds24

About (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol

(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol (PubChem CID 70857467) has the molecular formula C43H70O6Si and a molecular weight of 711.11 g/mol. Its IUPAC name is (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol.

Molecular Properties

Compound Name(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol
PubChem CID70857467
Molecular FormulaC43H70O6Si
Molecular Weight711.11 g/mol
Exact Mass710.49
IUPAC Name(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol
SMILESCCCCCCCC1(CCCCCC/C=C/[C@H](O)C(CC)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O)OCCO1
InChIInChI=1S/C43H70O6Si/c1-8-10-11-15-24-31-43(46-35-36-47-43)32-25-16-13-12-14-23-30-39(44)42(9-2,49-41(6,7)45)33-34-48-50(40(3,4)5,37-26-19-17-20-27-37)38-28-21-18-22-29-38/h17-23,26-30,39,44-45H,8-16,24-25,31-36H2,1-7H3/b30-23+/t39-,42?/m0/s1
InChIKeyIQMPFXXHWRENFW-PBBBZYPBSA-N
XLogP9.21
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.11
LogP ≤ 59.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol?
The IUPAC name of (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol (CID 70857467) is (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol.
What is the SMILES notation for (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol?
The canonical SMILES for (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol is CCCCCCCC1(CCCCCC/C=C/[C@H](O)C(CC)(CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O)OCCO1.
What is the InChIKey of (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol?
The InChIKey is IQMPFXXHWRENFW-PBBBZYPBSA-N. The full InChI is InChI=1S/C43H70O6Si/c1-8-10-11-15-24-31-43(46-35-36-47-43)32-25-16-13-12-14-23-30-39(44)42(9-2,49-41(6,7)45)33-34-48-50(40(3,4)5,37-26-19-17-20-27-37)38-28-21-18-22-29-38/h17-23,26-30,39,44-45H,8-16,24-25,31-36H2,1-7H3/b30-23+/t39-,42?/m0/s1.
What are the key properties of (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol?
(E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol has a molecular weight of 711.11 g/mol, XLogP of 9.21, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S)-1-[tert-butyl(diphenyl)silyl]oxy-3-ethyl-12-(2-heptyl-1,3-dioxolan-2-yl)-3-(2-hydroxypropan-2-yloxy)dodec-5-en-4-ol is sourced from PubChem (CID 70857467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).