[(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate

C20H22O8S2 — CID 51033200

IUPAC[(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O8S2/c1-13-3-7-15(8-4-13)29(21,22)27-17-11-25-20-18(12-26-19(17)20)28-30(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeyLFXDGKWHPSDRCT-UAFMIMERSA-N
MW454.52 g/mol
LogP1.95
Rot. Bonds6

About [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate

[(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate (PubChem CID 51033200) has the molecular formula C20H22O8S2 and a molecular weight of 454.52 g/mol. Its IUPAC name is [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
PubChem CID51033200
Molecular FormulaC20H22O8S2
Molecular Weight454.52 g/mol
Exact Mass454.08
IUPAC Name[(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O8S2/c1-13-3-7-15(8-4-13)29(21,22)27-17-11-25-20-18(12-26-19(17)20)28-30(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1
InChIKeyLFXDGKWHPSDRCT-UAFMIMERSA-N
XLogP1.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.52
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

Triethylene glycol di-p-tosylate
CID 316652
1,3-Dioxolane-4,5-dimethanol, 2,2-dimethyl-, 4,5-bis(4-methylbenzenesulfonate), (4S,5S)-
CID 97439
Tetraethylene glycol ditosylate
CID 3706987
(4R-trans)-2,2-Dimethyl-1,3-dioxolane-4,5-dimethyl bis(toluene-p-sulphonate)
CID 97446
(2,2-Dimethyl-1,3-dioxolane-4,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 275953
Methyl 2,3-o-isopropylidene-5-o-tosyl-beta-D-ribofuranoside
CID 11013769
(3R,3aS,6R,6aS)-Hexahydrofuro[3,2-b]furan-3,6-diyl bis(4-methylbenzenesulfonate)
CID 268061
(Tetrahydrofuran-2,5-diyl)bis(methylene) bis(4-methylbenzenesulfonate)
CID 259634
(Tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
CID 4522871
1,6-Bis-O-(4-methylbenzene-1-sulfonyl)hexitol
CID 34205
((2R,5S)-5-(((4-methylbenzenesulfonyl)oxy)methyl)oxolan-2-yl)methyl 4-methylbenzene-1-sulfonate
CID 12948928
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-methylbenzenesulfonate
CID 26357

Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate (CID 51033200) is [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3OS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
The InChIKey is LFXDGKWHPSDRCT-UAFMIMERSA-N. The full InChI is InChI=1S/C20H22O8S2/c1-13-3-7-15(8-4-13)29(21,22)27-17-11-25-20-18(12-26-19(17)20)28-30(23,24)16-9-5-14(2)6-10-16/h3-10,17-20H,11-12H2,1-2H3/t17-,18-,19-,20-/m1/s1.
What are the key properties of [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate?
[(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate has a molecular weight of 454.52 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6R,6aS)-6-(4-methylphenyl)sulfonyloxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 51033200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).