[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane

C29H51IO4Si2 — CID 11250772

IUPAC[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane
SMILESC=C[C@]1(C)C2=C3[C@@H](C[C@H]1C)O[C@@](C)(CC/C=C(\C)I)[C@H](O[Si](CC)(CC)CC)[C@@]3(O[Si](C)(C)C)OC2
InChIInChI=1S/C29H51IO4Si2/c1-12-27(7)21(5)19-24-25-23(27)20-31-29(25,34-35(9,10)11)26(33-36(13-2,14-3)15-4)28(8,32-24)18-16-17-22(6)30/h12,17,21,24,26H,1,13-16,18-20H2,2-11H3/b22-17+/t21-,24-,26+,27+,28+,29-/m1/s1
InChIKeyBVLHGQKVOCDNSI-BJNTXWIMSA-N
MW646.80 g/mol
LogP8.76
Rot. Bonds11

About [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane

[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane (PubChem CID 11250772) has the molecular formula C29H51IO4Si2 and a molecular weight of 646.80 g/mol. Its IUPAC name is [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane.

Molecular Properties

Compound Name[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane
PubChem CID11250772
Molecular FormulaC29H51IO4Si2
Molecular Weight646.80 g/mol
Exact Mass646.24
IUPAC Name[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane
SMILESC=C[C@]1(C)C2=C3[C@@H](C[C@H]1C)O[C@@](C)(CC/C=C(\C)I)[C@H](O[Si](CC)(CC)CC)[C@@]3(O[Si](C)(C)C)OC2
InChIInChI=1S/C29H51IO4Si2/c1-12-27(7)21(5)19-24-25-23(27)20-31-29(25,34-35(9,10)11)26(33-36(13-2,14-3)15-4)28(8,32-24)18-16-17-22(6)30/h12,17,21,24,26H,1,13-16,18-20H2,2-11H3/b22-17+/t21-,24-,26+,27+,28+,29-/m1/s1
InChIKeyBVLHGQKVOCDNSI-BJNTXWIMSA-N
XLogP8.76
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane with MolForge

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Related Compounds

[(1R)-1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy]-trimethylsilane
CID 11468705
triethyl-[[(1R,3R,4R,7E,11S,12S,13R)-3,4,7,11-tetramethyl-13-trimethylsilyloxy-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-dien-12-yl]oxy]silane
CID 11409826
triethyl-[[(1R,3R,4R,7Z,11S,12S,13R)-3,4,7,11-tetramethyl-13-trimethylsilyloxy-14,18-dioxatetracyclo[9.6.1.04,16.013,17]octadeca-7,16-dien-12-yl]oxy]silane
CID 23232473
1-[(1R,2S)-1-[(2S,3R)-2,3-dimethyl-4-tri(propan-2-yl)silyloxybutyl]-2-[(4S,5S,6R)-6-[(2S)-1-iodopropan-2-yl]-2,2-dimethyl-5-trimethylsilyloxy-1,3-dioxan-4-yl]-4-(methoxymethoxymethyl)cyclohex-3-en-1-yl]but-3-enoxy-trimethylsilane
CID 101233288

Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane?
The IUPAC name of [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane (CID 11250772) is [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane.
What is the SMILES notation for [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane?
The canonical SMILES for [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane is C=C[C@]1(C)C2=C3[C@@H](C[C@H]1C)O[C@@](C)(CC/C=C(\C)I)[C@H](O[Si](CC)(CC)CC)[C@@]3(O[Si](C)(C)C)OC2.
What is the InChIKey of [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane?
The InChIKey is BVLHGQKVOCDNSI-BJNTXWIMSA-N. The full InChI is InChI=1S/C29H51IO4Si2/c1-12-27(7)21(5)19-24-25-23(27)20-31-29(25,34-35(9,10)11)26(33-36(13-2,14-3)15-4)28(8,32-24)18-16-17-22(6)30/h12,17,21,24,26H,1,13-16,18-20H2,2-11H3/b22-17+/t21-,24-,26+,27+,28+,29-/m1/s1.
What are the key properties of [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane?
[(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane has a molecular weight of 646.80 g/mol, XLogP of 8.76, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,8R,10S,11S)-5-ethenyl-10-[(E)-4-iodopent-3-enyl]-5,6,10-trimethyl-11-triethylsilyloxy-2,9-dioxatricyclo[6.3.1.04,12]dodec-4(12)-en-1-yl]oxy-trimethylsilane is sourced from PubChem (CID 11250772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).