4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate

C31H35O11S- — CID 140705893

About 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate (PubChem CID 140705893) has the molecular formula C31H35O11S- and a molecular weight of 615.68 g/mol. Its IUPAC name is 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate.

Molecular Properties

• Compound Name: 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate
• PubChem CID: 140705893
• Molecular Formula: C31H35O11S-
• Molecular Weight: 615.68 g/mol
• Exact Mass: 615.19
• IUPAC Name: 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate
• SMILES: CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2
• InChI: InChI=1S/C31H36O11S/c1-12(2)18-7-17(43(36,37)38)8-19(13(3)4)23(18)40-28(33)21-20-24-26(41-29(20)34)27(25(21)39-24)42-30(35)31-9-14-5-15(10-31)22(32)16(6-14)11-31/h7-8,12-16,20-21,24-27H,5-6,9-11H2,1-4H3,(H,36,37,38)/p-1
• InChIKey: MVVDRIWFXXTUKS-UHFFFAOYSA-M
• XLogP: 2.99
• TPSA: 162.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.68
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate?

The IUPAC name of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate (CID 140705893) is 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate.

What is the SMILES notation for 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate?

The canonical SMILES for 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate is CC(C)c1cc(S(=O)(=O)[O-])cc(C(C)C)c1OC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)C12CC3CC(C1)C(=O)C(C3)C2.

What is the InChIKey of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate?

The InChIKey is MVVDRIWFXXTUKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H36O11S/c1-12(2)18-7-17(43(36,37)38)8-19(13(3)4)23(18)40-28(33)21-20-24-26(41-29(20)34)27(25(21)39-24)42-30(35)31-9-14-5-15(10-31)22(32)16(6-14)11-31/h7-8,12-16,20-21,24-27H,5-6,9-11H2,1-4H3,(H,36,37,38)/p-1.

What are the key properties of 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-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-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate has a molecular weight of 615.68 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-oxo-2-(4-oxoadamantane-1-carbonyl)oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxy-3,5-di(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 140705893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).