4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid

C23H28O9S — CID 177105633

IUPAC4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIInChI=1S/C23H28O9S/c1-9(2)13-6-12(7-14(10(3)4)21(13)33(27,28)29)31-22(25)17-15-8-16-18(17)23(26)32-20(16)19(15)30-11(5)24/h6-7,9-10,15-20H,8H2,1-5H3,(H,27,28,29)
InChIKeyJXKYPGDEBLVLIY-UHFFFAOYSA-N
MW480.54 g/mol
LogP2.82
Rot. Bonds6

About 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid

4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid (PubChem CID 177105633) has the molecular formula C23H28O9S and a molecular weight of 480.54 g/mol. Its IUPAC name is 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid
PubChem CID177105633
Molecular FormulaC23H28O9S
Molecular Weight480.54 g/mol
Exact Mass480.15
IUPAC Name4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid
SMILESCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1
InChIInChI=1S/C23H28O9S/c1-9(2)13-6-12(7-14(10(3)4)21(13)33(27,28)29)31-22(25)17-15-8-16-18(17)23(26)32-20(16)19(15)30-11(5)24/h6-7,9-10,15-20H,8H2,1-5H3,(H,27,28,29)
InChIKeyJXKYPGDEBLVLIY-UHFFFAOYSA-N
XLogP2.82
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate
CID 140705909
4-[5-oxo-2-(2,4,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170530972
4-[5-oxo-2-[3-(2-oxo-3-bicyclo[3.3.1]nonanyl)propanoyloxy]-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonic acid
CID 130268376
2-methylbutan-2-yl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91254374
2-methylsulfanylethyl 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170203007
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
(4-hydroxy-3,5-diiodophenyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 165109209
4-[5-oxo-2-(2,3,6-triiodobenzoyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonic acid
CID 170531209
(1-ethylcyclopentyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 90991959
4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;4-[2-(adamantane-1-carbonyloxy)-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxybenzenesulfonate;4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate;6-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxynaphthalene-2-sulfonate
CID 167695713
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2-(2-methylprop-2-enoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177288065
[4-nitroso-2,6-di(propan-2-yl)phenyl] 5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 163869449

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The IUPAC name of 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid (CID 177105633) is 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid is CC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)Oc1cc(C(C)C)c(S(=O)(=O)O)c(C(C)C)c1.
What is the InChIKey of 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
The InChIKey is JXKYPGDEBLVLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O9S/c1-9(2)13-6-12(7-14(10(3)4)21(13)33(27,28)29)31-22(25)17-15-8-16-18(17)23(26)32-20(16)19(15)30-11(5)24/h6-7,9-10,15-20H,8H2,1-5H3,(H,27,28,29).
What are the key properties of 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid?
4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid has a molecular weight of 480.54 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxy-2,6-di(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 177105633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).