[(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

C24H28O11S2 — CID 162416842

IUPAC[(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O11S2/c1-14-5-9-18(10-6-14)36(28,29)34-20-13-21(35-37(30,31)19-11-7-15(2)8-12-19)24(33-17(4)26)22(27)23(20)32-16(3)25/h5-12,20-24,27H,13H2,1-4H3/t20-,21+,22?,23+,24-
InChIKeyXHQHLCISFBQKEK-BEHDGENNSA-N
MW556.61 g/mol
LogP1.78
Rot. Bonds8

About [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate

[(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (PubChem CID 162416842) has the molecular formula C24H28O11S2 and a molecular weight of 556.61 g/mol. Its IUPAC name is [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
PubChem CID162416842
Molecular FormulaC24H28O11S2
Molecular Weight556.61 g/mol
Exact Mass556.11
IUPAC Name[(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
SMILESCC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H28O11S2/c1-14-5-9-18(10-6-14)36(28,29)34-20-13-21(35-37(30,31)19-11-7-15(2)8-12-19)24(33-17(4)26)22(27)23(20)32-16(3)25/h5-12,20-24,27H,13H2,1-4H3/t20-,21+,22?,23+,24-
InChIKeyXHQHLCISFBQKEK-BEHDGENNSA-N
XLogP1.78
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.61
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The IUPAC name of [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate (CID 162416842) is [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate.
What is the SMILES notation for [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The canonical SMILES for [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is CC(=O)O[C@@H]1C(O)[C@H](OC(C)=O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)C[C@H]1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
The InChIKey is XHQHLCISFBQKEK-BEHDGENNSA-N. The full InChI is InChI=1S/C24H28O11S2/c1-14-5-9-18(10-6-14)36(28,29)34-20-13-21(35-37(30,31)19-11-7-15(2)8-12-19)24(33-17(4)26)22(27)23(20)32-16(3)25/h5-12,20-24,27H,13H2,1-4H3/t20-,21+,22?,23+,24-.
What are the key properties of [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate?
[(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate has a molecular weight of 556.61 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,6S)-3-acetyloxy-2-hydroxy-4,6-bis-(4-methylphenyl)sulfonyloxycyclohexyl] acetate is sourced from PubChem (CID 162416842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).