tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane

C35H67IO3Si2 — CID 134942377

IUPACtert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
SMILESC=C[C@H]1C([C@H]([C@H](C)CCC=C(C)C)[C@@H](C/C(C)=C/I)O[Si](C)(C)C(C)(C)C)CO[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H67IO3Si2/c1-17-30-31(23-37-34(30)39-41(25(4)5,26(6)7)27(8)9)33(29(11)20-18-19-24(2)3)32(21-28(10)22-36)38-40(15,16)35(12,13)14/h17,19,22,25-27,29-34H,1,18,20-21,23H2,2-16H3/b28-22+/t29-,30+,31?,32-,33+,34+/m1/s1
InChIKeyYCMHKNNXSBHFRC-VXRZNFQCSA-N
MW718.99 g/mol
LogP12.07
Rot. Bonds16

About tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane

tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane (PubChem CID 134942377) has the molecular formula C35H67IO3Si2 and a molecular weight of 718.99 g/mol. Its IUPAC name is tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
PubChem CID134942377
Molecular FormulaC35H67IO3Si2
Molecular Weight718.99 g/mol
Exact Mass718.37
IUPAC Nametert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane
SMILESC=C[C@H]1C([C@H]([C@H](C)CCC=C(C)C)[C@@H](C/C(C)=C/I)O[Si](C)(C)C(C)(C)C)CO[C@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C35H67IO3Si2/c1-17-30-31(23-37-34(30)39-41(25(4)5,26(6)7)27(8)9)33(29(11)20-18-19-24(2)3)32(21-28(10)22-36)38-40(15,16)35(12,13)14/h17,19,22,25-27,29-34H,1,18,20-21,23H2,2-16H3/b28-22+/t29-,30+,31?,32-,33+,34+/m1/s1
InChIKeyYCMHKNNXSBHFRC-VXRZNFQCSA-N
XLogP12.07
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.99
LogP ≤ 512.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane (CID 134942377) is tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane is C=C[C@H]1C([C@H]([C@H](C)CCC=C(C)C)[C@@H](C/C(C)=C/I)O[Si](C)(C)C(C)(C)C)CO[C@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane?
The InChIKey is YCMHKNNXSBHFRC-VXRZNFQCSA-N. The full InChI is InChI=1S/C35H67IO3Si2/c1-17-30-31(23-37-34(30)39-41(25(4)5,26(6)7)27(8)9)33(29(11)20-18-19-24(2)3)32(21-28(10)22-36)38-40(15,16)35(12,13)14/h17,19,22,25-27,29-34H,1,18,20-21,23H2,2-16H3/b28-22+/t29-,30+,31?,32-,33+,34+/m1/s1.
What are the key properties of tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane?
tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane has a molecular weight of 718.99 g/mol, XLogP of 12.07, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1E,4R,5S,6R)-5-[(4S,5S)-4-ethenyl-5-tri(propan-2-yl)silyloxyoxolan-3-yl]-1-iodo-2,6,10-trimethylundeca-1,9-dien-4-yl]oxy-dimethylsilane is sourced from PubChem (CID 134942377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).