(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate

C13H16O7S — CID 562827

IUPAC(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3COC(O3)C(O)C2O)cc1
InChIInChI=1S/C13H16O7S/c1-7-2-4-8(5-3-7)21(16,17)20-12-9-6-18-13(19-9)11(15)10(12)14/h2-5,9-15H,6H2,1H3
InChIKeyUQADBXIDJFBONH-UHFFFAOYSA-N
MW316.33 g/mol
LogP-0.45
Rot. Bonds3

About (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate

(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate (PubChem CID 562827) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
PubChem CID562827
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC2C3COC(O3)C(O)C2O)cc1
InChIInChI=1S/C13H16O7S/c1-7-2-4-8(5-3-7)21(16,17)20-12-9-6-18-13(19-9)11(15)10(12)14/h2-5,9-15H,6H2,1H3
InChIKeyUQADBXIDJFBONH-UHFFFAOYSA-N
XLogP-0.45
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,3S,4R,5R)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 100980047
[(1S,2S,4R,5S)-3-hydroxy-4-(4-methylphenyl)sulfonyloxy-6,8-dioxabicyclo[3.2.1]octan-2-yl] 4-methylbenzenesulfonate
CID 169440829
[(2S,4R,5R,6R)-3,7,9-trioxatricyclo[4.2.1.02,4]nonan-5-yl] 4-methylbenzenesulfonate
CID 25082401
[(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,3S,4R,5R)-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 171123879
[(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
[(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
[(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
[(3R,4S,5S,6R)-6-ethyl-2,4,5-trihydroxyoxan-3-yl] 4-methylbenzenesulfonate
CID 58419244

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate?
The IUPAC name of (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate (CID 562827) is (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC2C3COC(O3)C(O)C2O)cc1.
What is the InChIKey of (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate?
The InChIKey is UQADBXIDJFBONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-7-2-4-8(5-3-7)21(16,17)20-12-9-6-18-13(19-9)11(15)10(12)14/h2-5,9-15H,6H2,1H3.
What are the key properties of (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate?
(3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate has a molecular weight of 316.33 g/mol, XLogP of -0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 562827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).