[(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate

C24H24O10S — CID 139060699

IUPAC[(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C2OC3(c4ccccc4)O[C@@H]1C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O3)[C@H]2OC(C)=O
InChIInChI=1S/C24H24O10S/c1-13-9-11-17(12-10-13)35(27,28)34-23-21-18(29-14(2)25)20-19(30-15(3)26)22(23)33-24(31-20,32-21)16-7-5-4-6-8-16/h4-12,18-23H,1-3H3/t18-,19+,20?,21+,22-,23?,24?
InChIKeyRXTARCKIXHKEGS-GAPACGEXSA-N
MW504.51 g/mol
LogP1.94
Rot. Bonds6

About [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate

[(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate (PubChem CID 139060699) has the molecular formula C24H24O10S and a molecular weight of 504.51 g/mol. Its IUPAC name is [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate.

Molecular Properties

Compound Name[(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate
PubChem CID139060699
Molecular FormulaC24H24O10S
Molecular Weight504.51 g/mol
Exact Mass504.11
IUPAC Name[(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate
SMILESCC(=O)O[C@@H]1C2OC3(c4ccccc4)O[C@@H]1C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O3)[C@H]2OC(C)=O
InChIInChI=1S/C24H24O10S/c1-13-9-11-17(12-10-13)35(27,28)34-23-21-18(29-14(2)25)20-19(30-15(3)26)22(23)33-24(31-20,32-21)16-7-5-4-6-8-16/h4-12,18-23H,1-3H3/t18-,19+,20?,21+,22-,23?,24?
InChIKeyRXTARCKIXHKEGS-GAPACGEXSA-N
XLogP1.94
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
The IUPAC name of [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate (CID 139060699) is [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate.
What is the SMILES notation for [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
The canonical SMILES for [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate is CC(=O)O[C@@H]1C2OC3(c4ccccc4)O[C@@H]1C(OS(=O)(=O)c1ccc(C)cc1)[C@H](O3)[C@H]2OC(C)=O.
What is the InChIKey of [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
The InChIKey is RXTARCKIXHKEGS-GAPACGEXSA-N. The full InChI is InChI=1S/C24H24O10S/c1-13-9-11-17(12-10-13)35(27,28)34-23-21-18(29-14(2)25)20-19(30-15(3)26)22(23)33-24(31-20,32-21)16-7-5-4-6-8-16/h4-12,18-23H,1-3H3/t18-,19+,20?,21+,22-,23?,24?.
What are the key properties of [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate?
[(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate has a molecular weight of 504.51 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6R,8S)-8-acetyloxy-9-(4-methylphenyl)sulfonyloxy-3-phenyl-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] acetate is sourced from PubChem (CID 139060699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).