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

C14H16O6S — CID 11529707

IUPAC[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C(=O)[C@@H](C)[C@H]3CO[C@@H]2O3)cc1
InChIInChI=1S/C14H16O6S/c1-8-3-5-10(6-4-8)21(16,17)20-13-12(15)9(2)11-7-18-14(13)19-11/h3-6,9,11,13-14H,7H2,1-2H3/t9-,11+,13-,14+/m0/s1
InChIKeyXJKIIVXRNFDLTL-PCGAWMICSA-N
MW312.34 g/mol
LogP1.03
Rot. Bonds3

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

[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (PubChem CID 11529707) has the molecular formula C14H16O6S and a molecular weight of 312.34 g/mol. Its IUPAC name is [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
PubChem CID11529707
Molecular FormulaC14H16O6S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2C(=O)[C@@H](C)[C@H]3CO[C@@H]2O3)cc1
InChIInChI=1S/C14H16O6S/c1-8-3-5-10(6-4-8)21(16,17)20-13-12(15)9(2)11-7-18-14(13)19-11/h3-6,9,11,13-14H,7H2,1-2H3/t9-,11+,13-,14+/m0/s1
InChIKeyXJKIIVXRNFDLTL-PCGAWMICSA-N
XLogP1.03
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
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,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate (CID 11529707) is [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2C(=O)[C@@H](C)[C@H]3CO[C@@H]2O3)cc1.
What is the InChIKey of [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
The InChIKey is XJKIIVXRNFDLTL-PCGAWMICSA-N. The full InChI is InChI=1S/C14H16O6S/c1-8-3-5-10(6-4-8)21(16,17)20-13-12(15)9(2)11-7-18-14(13)19-11/h3-6,9,11,13-14H,7H2,1-2H3/t9-,11+,13-,14+/m0/s1.
What are the key properties of [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate?
[(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate has a molecular weight of 312.34 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4R,5R)-2-methyl-3-oxo-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11529707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).