[(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate

C18H20O10S — CID 139060698

IUPAC[(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C2OC3O[C@@H]1C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O3)[C@H]2OC(C)=O
InChIInChI=1S/C18H20O10S/c1-8-4-6-11(7-5-8)29(21,22)28-17-15-12(23-9(2)19)14-13(24-10(3)20)16(17)27-18(25-14)26-15/h4-7,12-18H,1-3H3/t12-,13+,14?,15+,16-,17?,18?
InChIKeyNGNRWGSWZWDRMX-OCKZGPCRSA-N
MW428.42 g/mol
LogP0.41
Rot. Bonds5

About [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate

[(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate (PubChem CID 139060698) has the molecular formula C18H20O10S and a molecular weight of 428.42 g/mol. Its IUPAC name is [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate.

Molecular Properties

Compound Name[(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate
PubChem CID139060698
Molecular FormulaC18H20O10S
Molecular Weight428.42 g/mol
Exact Mass428.08
IUPAC Name[(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C2OC3O[C@@H]1C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O3)[C@H]2OC(C)=O
InChIInChI=1S/C18H20O10S/c1-8-4-6-11(7-5-8)29(21,22)28-17-15-12(23-9(2)19)14-13(24-10(3)20)16(17)27-18(25-14)26-15/h4-7,12-18H,1-3H3/t12-,13+,14?,15+,16-,17?,18?
InChIKeyNGNRWGSWZWDRMX-OCKZGPCRSA-N
XLogP0.41
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
The IUPAC name of [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate (CID 139060698) is [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate.
What is the SMILES notation for [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
The canonical SMILES for [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate is CC(=O)O[C@@H]1C2OC3O[C@@H]1C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O3)[C@H]2OC(C)=O.
What is the InChIKey of [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
The InChIKey is NGNRWGSWZWDRMX-OCKZGPCRSA-N. The full InChI is InChI=1S/C18H20O10S/c1-8-4-6-11(7-5-8)29(21,22)28-17-15-12(23-9(2)19)14-13(24-10(3)20)16(17)27-18(25-14)26-15/h4-7,12-18H,1-3H3/t12-,13+,14?,15+,16-,17?,18?.
What are the key properties of [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
[(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate has a molecular weight of 428.42 g/mol, XLogP of 0.41, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6S,8R)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate is sourced from PubChem (CID 139060698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).