molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide

C95H184FI6O21Si- — CID 158110237

IUPACmolecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide
SMILESC#C[C@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1OC(O)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1O[C@H](F)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.I.II.I[I-]I
InChIInChI=1S/C27H52O5Si.C24H44O5.C22H43FO5.C22H44O6.I3.I2.HI/c1-8-12-17-28-22-24-26(30-19-14-10-3)27(31-20-15-11-4)25(29-18-13-9-2)23(32-24)16-21-33(5,6)7;1-6-11-15-25-19-21-23(27-17-13-8-3)24(28-18-14-9-4)22(20(10-5)29-21)26-16-12-7-2;2*1-5-9-13-24-17-18-19(25-14-10-6-2)20(26-15-11-7-3)21(22(23)28-18)27-16-12-8-4;1-3-2;1-2;/h23-27H,8-15,17-20,22H2,1-7H3;5,20-24H,6-9,11-19H2,1-4H3;18-22H,5-17H2,1-4H3;18-23H,5-17H2,1-4H3;;;1H/q;;;;-1;;/t23-,24-,25-,26-,27-;20-,21-,22-,23-,24-;18-,19-,20+,21+,22+;18-,19-,20+,21+,22?;;;/m1111.../s1
InChIKeyZISKDBUDZZLRCA-UYCHRQFPSA-N
MW2471.00 g/mol
LogP21.06
Rot. Bonds68

About molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide

molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide (PubChem CID 158110237) has the molecular formula C95H184FI6O21Si- and a molecular weight of 2471.00 g/mol. Its IUPAC name is molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide.

Molecular Properties

Compound Namemolecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide
PubChem CID158110237
Molecular FormulaC95H184FI6O21Si-
Molecular Weight2471.00 g/mol
Exact Mass2469.74
IUPAC Namemolecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide
SMILESC#C[C@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1OC(O)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1O[C@H](F)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.I.II.I[I-]I
InChIInChI=1S/C27H52O5Si.C24H44O5.C22H43FO5.C22H44O6.I3.I2.HI/c1-8-12-17-28-22-24-26(30-19-14-10-3)27(31-20-15-11-4)25(29-18-13-9-2)23(32-24)16-21-33(5,6)7;1-6-11-15-25-19-21-23(27-17-13-8-3)24(28-18-14-9-4)22(20(10-5)29-21)26-16-12-7-2;2*1-5-9-13-24-17-18-19(25-14-10-6-2)20(26-15-11-7-3)21(22(23)28-18)27-16-12-8-4;1-3-2;1-2;/h23-27H,8-15,17-20,22H2,1-7H3;5,20-24H,6-9,11-19H2,1-4H3;18-22H,5-17H2,1-4H3;18-23H,5-17H2,1-4H3;;;1H/q;;;;-1;;/t23-,24-,25-,26-,27-;20-,21-,22-,23-,24-;18-,19-,20+,21+,22+;18-,19-,20+,21+,22?;;;/m1111.../s1
InChIKeyZISKDBUDZZLRCA-UYCHRQFPSA-N
XLogP21.06
TPSA204.83 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds68
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002471.00
LogP ≤ 521.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide?
The IUPAC name of molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide (CID 158110237) is molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide.
What is the SMILES notation for molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide?
The canonical SMILES for molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide is C#C[C@H]1O[C@H](COCCCC)[C@@H](OCCCC)[C@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1OC(O)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1O[C@H](C#C[Si](C)(C)C)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.CCCCOC[C@H]1O[C@H](F)[C@@H](OCCCC)[C@@H](OCCCC)[C@@H]1OCCCC.I.II.I[I-]I.
What is the InChIKey of molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide?
The InChIKey is ZISKDBUDZZLRCA-UYCHRQFPSA-N. The full InChI is InChI=1S/C27H52O5Si.C24H44O5.C22H43FO5.C22H44O6.I3.I2.HI/c1-8-12-17-28-22-24-26(30-19-14-10-3)27(31-20-15-11-4)25(29-18-13-9-2)23(32-24)16-21-33(5,6)7;1-6-11-15-25-19-21-23(27-17-13-8-3)24(28-18-14-9-4)22(20(10-5)29-21)26-16-12-7-2;2*1-5-9-13-24-17-18-19(25-14-10-6-2)20(26-15-11-7-3)21(22(23)28-18)27-16-12-8-4;1-3-2;1-2;/h23-27H,8-15,17-20,22H2,1-7H3;5,20-24H,6-9,11-19H2,1-4H3;18-22H,5-17H2,1-4H3;18-23H,5-17H2,1-4H3;;;1H/q;;;;-1;;/t23-,24-,25-,26-,27-;20-,21-,22-,23-,24-;18-,19-,20+,21+,22+;18-,19-,20+,21+,22?;;;/m1111.../s1.
What are the key properties of molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide?
molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide has a molecular weight of 2471.00 g/mol, XLogP of 21.06, 68 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for molecular iodine;(2R,3R,4R,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-ethynyloxane;(2R,3R,4S,5S,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-fluorooxane;(3S,4S,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-ol;trimethyl-[2-[(2R,3R,4R,5R,6R)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethynyl]silane;triiodide;hydroiodide is sourced from PubChem (CID 158110237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).