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

C32H39O9S- — CID 140705909

About 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

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 (PubChem CID 140705909) has the molecular formula C32H39O9S- and a molecular weight of 599.72 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 140705909
• Molecular Formula: C32H39O9S-
• Molecular Weight: 599.72 g/mol
• Exact Mass: 599.23
• IUPAC Name: 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
• SMILES: CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)[O-]
• InChI: InChI=1S/C32H40O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(H,36,37,38)/p-1
• InChIKey: DYAIUNIQILZZPW-UHFFFAOYSA-M
• XLogP: 4.68
• TPSA: 136.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.72
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
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-[2-(adamantane-1-carbonyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-2,6-di(propan-2-yl)benzenesulfonate?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)c1cc(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(C)C)c1S(=O)(=O)[O-].

What is the InChIKey of 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?

The InChIKey is DYAIUNIQILZZPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H40O9S/c1-14(2)20-8-19(9-21(15(3)4)28(20)42(36,37)38)39-29(33)24-23-10-22-25(24)30(34)40-26(22)27(23)41-31(35)32-11-16-5-17(12-32)7-18(6-16)13-32/h8-9,14-18,22-27H,5-7,10-13H2,1-4H3,(H,36,37,38)/p-1.

What are the key properties of 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?

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 has a molecular weight of 599.72 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 140705909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).