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

C14H18O6S — CID 14283611

IUPAC[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](C)[C@@H]2O)cc1
InChIInChI=1S/C14H18O6S/c1-8-3-5-10(6-4-8)21(16,17)20-13-12(15)9(2)11-7-18-14(13)19-11/h3-6,9,11-15H,7H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyTXGGASDJTBLKQD-RGCYKPLRSA-N
MW314.36 g/mol
LogP0.82
Rot. Bonds3

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

[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 14283611) has the molecular formula C14H18O6S and a molecular weight of 314.36 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID14283611
Molecular FormulaC14H18O6S
Molecular Weight314.36 g/mol
Exact Mass314.08
IUPAC Name[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](C)[C@@H]2O)cc1
InChIInChI=1S/C14H18O6S/c1-8-3-5-10(6-4-8)21(16,17)20-13-12(15)9(2)11-7-18-14(13)19-11/h3-6,9,11-15H,7H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1
InChIKeyTXGGASDJTBLKQD-RGCYKPLRSA-N
XLogP0.82
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 14283611) is [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](C)[C@@H]2O)cc1.
What is the InChIKey of [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is TXGGASDJTBLKQD-RGCYKPLRSA-N. The full InChI is InChI=1S/C14H18O6S/c1-8-3-5-10(6-4-8)21(16,17)20-13-12(15)9(2)11-7-18-14(13)19-11/h3-6,9,11-15H,7H2,1-2H3/t9-,11-,12+,13-,14-/m1/s1.
What are the key properties of [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 314.36 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R)-3-hydroxy-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 14283611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).