[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane

C28H38I2O4Si — CID 11181684

IUPAC[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C[C@H](CI)O[C@@H]1O[C@H](c1ccccc1)[C@@H](c1ccccc1)O[C@H](CI)C2
InChIInChI=1S/C28H38I2O4Si/c1-27(2,3)35(4,5)34-28-16-22(18-29)31-24(20-12-8-6-9-13-20)25(21-14-10-7-11-15-21)33-26(28)32-23(17-28)19-30/h6-15,22-26H,16-19H2,1-5H3/t22-,23+,24+,25+,26+,28-/m0/s1
InChIKeyPWUKBJKKKQSLIW-LJXJJVDOSA-N
MW720.50 g/mol
LogP8.02
Rot. Bonds6

About [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane

[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 11181684) has the molecular formula C28H38I2O4Si and a molecular weight of 720.50 g/mol. Its IUPAC name is [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane
PubChem CID11181684
Molecular FormulaC28H38I2O4Si
Molecular Weight720.50 g/mol
Exact Mass720.06
IUPAC Name[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)O[C@@]12C[C@H](CI)O[C@@H]1O[C@H](c1ccccc1)[C@@H](c1ccccc1)O[C@H](CI)C2
InChIInChI=1S/C28H38I2O4Si/c1-27(2,3)35(4,5)34-28-16-22(18-29)31-24(20-12-8-6-9-13-20)25(21-14-10-7-11-15-21)33-26(28)32-23(17-28)19-30/h6-15,22-26H,16-19H2,1-5H3/t22-,23+,24+,25+,26+,28-/m0/s1
InChIKeyPWUKBJKKKQSLIW-LJXJJVDOSA-N
XLogP8.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.50
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane (CID 11181684) is [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)O[C@@]12C[C@H](CI)O[C@@H]1O[C@H](c1ccccc1)[C@@H](c1ccccc1)O[C@H](CI)C2.
What is the InChIKey of [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is PWUKBJKKKQSLIW-LJXJJVDOSA-N. The full InChI is InChI=1S/C28H38I2O4Si/c1-27(2,3)35(4,5)34-28-16-22(18-29)31-24(20-12-8-6-9-13-20)25(21-14-10-7-11-15-21)33-26(28)32-23(17-28)19-30/h6-15,22-26H,16-19H2,1-5H3/t22-,23+,24+,25+,26+,28-/m0/s1.
What are the key properties of [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane?
[(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 720.50 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S,6aS,8R,9aS)-5,8-bis(iodomethyl)-2,3-diphenyl-3,5,6,7,8,9a-hexahydro-2H-furo[2,3-e][1,4]dioxocin-6a-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 11181684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).