[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate

C25H44O8SSi2 — CID 58922361

IUPAC[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate
SMILES[3H]C1O[C@]2(COS(=O)(=O)c3ccc(C)cc3)CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H]1O
InChIInChI=1S/C25H44O8SSi2/c1-17(2)35(18(3)4)31-16-25(15-30-34(27,28)22-12-10-21(9)11-13-22)24(23(26)14-29-25)32-36(33-35,19(5)6)20(7)8/h10-13,17-20,23-24,26H,14-16H2,1-9H3/t23-,24?,25-/m1/s1/i14T/t14?,23-,24?,25-
InChIKeyKKNSOEQIENWSPH-SBUWAFBWSA-N
MW562.87 g/mol
LogP4.79
Rot. Bonds8

About [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate

[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate (PubChem CID 58922361) has the molecular formula C25H44O8SSi2 and a molecular weight of 562.87 g/mol. Its IUPAC name is [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate
PubChem CID58922361
Molecular FormulaC25H44O8SSi2
Molecular Weight562.87 g/mol
Exact Mass562.24
IUPAC Name[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate
SMILES[3H]C1O[C@]2(COS(=O)(=O)c3ccc(C)cc3)CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H]1O
InChIInChI=1S/C25H44O8SSi2/c1-17(2)35(18(3)4)31-16-25(15-30-34(27,28)22-12-10-21(9)11-13-22)24(23(26)14-29-25)32-36(33-35,19(5)6)20(7)8/h10-13,17-20,23-24,26H,14-16H2,1-9H3/t23-,24?,25-/m1/s1/i14T/t14?,23-,24?,25-
InChIKeyKKNSOEQIENWSPH-SBUWAFBWSA-N
XLogP4.79
TPSA100.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.87
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate with MolForge

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Related Compounds

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(3S,3aS,6R,6aR)-6-hydroxyhexahydrofuro[3,2-b]furan-3-yl 4-methylbenzenesulfonate
CID 53798011
[(2S)-2-hydroxy-2-[(2R,5R)-5-[(1R,4R,5R)-1,4,5-trihydroxynonadecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 10963054
[(2R)-2-hydroxy-2-[(2R,5S)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]ethyl] 4-methylbenzenesulfonate
CID 11397575
[(2R,3R,4R)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 11483094
CID 14308601
CID 14308601
[(2S,4R,5S)-4-hydroxy-5-methyloxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 14313288
(3,4-Dihydroxyoxolan-2-yl)methyl 4-methylbenzenesulfonate
CID 100962614
[(E,2R,3R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,3-dihydroxyhex-4-enyl] 4-methylbenzenesulfonate
CID 101488289
2-[(2S,3S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]oxiran-2-yl]ethyl 4-methylbenzenesulfonate
CID 134836831
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CID 134842478

Frequently Asked Questions

What is the IUPAC name of [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate (CID 58922361) is [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate is [3H]C1O[C@]2(COS(=O)(=O)c3ccc(C)cc3)CO[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC2[C@@H]1O.
What is the InChIKey of [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is KKNSOEQIENWSPH-SBUWAFBWSA-N. The full InChI is InChI=1S/C25H44O8SSi2/c1-17(2)35(18(3)4)31-16-25(15-30-34(27,28)22-12-10-21(9)11-13-22)24(23(26)14-29-25)32-36(33-35,19(5)6)20(7)8/h10-13,17-20,23-24,26H,14-16H2,1-9H3/t23-,24?,25-/m1/s1/i14T/t14?,23-,24?,25-.
What are the key properties of [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate?
[(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 562.87 g/mol, XLogP of 4.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aS,9R)-9-hydroxy-2,2,4,4-tetra(propan-2-yl)-8-tritio-6,8,9,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-6a-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 58922361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).