[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate

C20H22O9S2 — CID 100980047

IUPAC[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3O[13CH2][C@@H](O3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1
InChIInChI=1S/C20H22O9S2/c1-12-3-7-14(8-4-12)30(22,23)28-18-16-11-26-20(27-16)19(17(18)21)29-31(24,25)15-9-5-13(2)6-10-15/h3-10,16-21H,11H2,1-2H3/t16-,17+,18-,19-,20-/m1/s1/i11+1
InChIKeyNJSSICCENMLTKO-SXJCRUCZSA-N
MW471.51 g/mol
LogP1.27
Rot. Bonds6

About [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate

[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate (PubChem CID 100980047) has the molecular formula C20H22O9S2 and a molecular weight of 471.51 g/mol. Its IUPAC name is [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
PubChem CID100980047
Molecular FormulaC20H22O9S2
Molecular Weight471.51 g/mol
Exact Mass471.07
IUPAC Name[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3O[13CH2][C@@H](O3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1
InChIInChI=1S/C20H22O9S2/c1-12-3-7-14(8-4-12)30(22,23)28-18-16-11-26-20(27-16)19(17(18)21)29-31(24,25)15-9-5-13(2)6-10-15/h3-10,16-21H,11H2,1-2H3/t16-,17+,18-,19-,20-/m1/s1/i11+1
InChIKeyNJSSICCENMLTKO-SXJCRUCZSA-N
XLogP1.27
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
CID 562827
[(1S,2R,3R,4S,5R)-3-hydroxy-2-(propan-2-ylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 19181334
[(1S,2S,3R,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-propan-2-ylazanium
CID 18390588
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(1S,2S,3S,4R,5R)-3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 22216552
[3-hydroxy-2-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 583557
[(2S,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(1R,6R,7S,9R)-8-hydroxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 102511250
[(1S,2S,3S,4R,5R)-3-hydroxy-2-(3-morpholin-4-ylpropylamino)-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 51895319
[(2S,3S,4S,5S,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] 4-methylbenzenesulfonate
CID 171122723
[(1S,2R,3S,4S,5R)-2-azido-3-fluoro-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
CID 46223635

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate (CID 100980047) is [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3O[13CH2][C@@H](O3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@@H]2O)cc1.
What is the InChIKey of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is NJSSICCENMLTKO-SXJCRUCZSA-N. The full InChI is InChI=1S/C20H22O9S2/c1-12-3-7-14(8-4-12)30(22,23)28-18-16-11-26-20(27-16)19(17(18)21)29-31(24,25)15-9-5-13(2)6-10-15/h3-10,16-21H,11H2,1-2H3/t16-,17+,18-,19-,20-/m1/s1/i11+1.
What are the key properties of [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate?
[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 471.51 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 100980047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).