[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate

C16H20O7S — CID 22216897

IUPAC[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(17,18)23-14-13-12(21-16(2,3)22-13)11-8-19-15(14)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyZRGAFSDLQODLRO-GZBLMMOJSA-N
MW356.40 g/mol
LogP1.34
Rot. Bonds3

About [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate

[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate (PubChem CID 22216897) has the molecular formula C16H20O7S and a molecular weight of 356.40 g/mol. Its IUPAC name is [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate
PubChem CID22216897
Molecular FormulaC16H20O7S
Molecular Weight356.40 g/mol
Exact Mass356.09
IUPAC Name[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]3OC(C)(C)O[C@@H]32)cc1
InChIInChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(17,18)23-14-13-12(21-16(2,3)22-13)11-8-19-15(14)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1
InChIKeyZRGAFSDLQODLRO-GZBLMMOJSA-N
XLogP1.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate (CID 22216897) is [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H]3OC(C)(C)O[C@@H]32)cc1.
What is the InChIKey of [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate?
The InChIKey is ZRGAFSDLQODLRO-GZBLMMOJSA-N. The full InChI is InChI=1S/C16H20O7S/c1-9-4-6-10(7-5-9)24(17,18)23-14-13-12(21-16(2,3)22-13)11-8-19-15(14)20-11/h4-7,11-15H,8H2,1-3H3/t11-,12+,13+,14-,15-/m1/s1.
What are the key properties of [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate?
[(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate has a molecular weight of 356.40 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6S,7R,8R)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 22216897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).