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

C33H42O10S — CID 130268376

About 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

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 (PubChem CID 130268376) has the molecular formula C33H42O10S and a molecular weight of 630.76 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 130268376
• Molecular Formula: C33H42O10S
• Molecular Weight: 630.76 g/mol
• Exact Mass: 630.25
• IUPAC Name: 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
• SMILES: CC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC1CC2CCCC(C2)C1=O
• InChI: InChI=1S/C33H42O10S/c1-15(2)21-12-20(44(38,39)40)13-22(16(3)4)29(21)42-32(36)26-23-14-24-27(26)33(37)43-31(24)30(23)41-25(34)9-8-19-11-17-6-5-7-18(10-17)28(19)35/h12-13,15-19,23-24,26-27,30-31H,5-11,14H2,1-4H3,(H,38,39,40)
• InChIKey: HUIONSIXTHEOBD-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 150.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.76
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cc(S(=O)(=O)O)cc(C(C)C)c1OC(=O)C1C2CC3C(OC(=O)C31)C2OC(=O)CCC1CC2CCCC(C2)C1=O.

What is the InChIKey of 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?

The InChIKey is HUIONSIXTHEOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O10S/c1-15(2)21-12-20(44(38,39)40)13-22(16(3)4)29(21)42-32(36)26-23-14-24-27(26)33(37)43-31(24)30(23)41-25(34)9-8-19-11-17-6-5-7-18(10-17)28(19)35/h12-13,15-19,23-24,26-27,30-31H,5-11,14H2,1-4H3,(H,38,39,40).

What are the key properties of 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?

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 has a molecular weight of 630.76 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 130268376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).