disodium 3-{7-chloro-3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenyl phosphate

• ChemBase ID: 126522
• Molecular Formular: C18H20ClNa2O7P
• Molecular Mass: 460.753501
• Monoisotopic Mass: 460.04305585
• SMILES: COC1(C2(C3CC4CC2CC(C4)(C3)Cl)OO1)c1cccc(c1)OP(=O)([O-])[O-].[Na+].[Na+]
• Canonical SMILES: COC1(OOC21C1CC3CC2CC(C1)(C3)Cl)c1cccc(c1)OP(=O)([O-])[O-].[Na+].[Na+]
• InChI: InChI=1S/C18H22ClO7P.2Na/c1-23-18(12-3-2-4-15(7-12)24-27(20,21)22)17(25-26-18)13-5-11-6-14(17)10-16(19,8-11)9-13;;/h2-4,7,11,13-14H,5-6,8-10H2,1H3,(H2,20,21,22);;/q;2*+1/p-2
• InChIKey: AASGHQHJTWUGDK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 3-{7-chloro-3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenyl phosphate
• IUPAC Traditional name: disodium 3-{7-chloro-3'-methoxyspiro[adamantane-2,2'-[1,4]dioxetane]-3'-yl}phenyl phosphate
• Synonyms: Chloro-5-substituted adamantyl-1,2-dioxetane phosphate

Database IDs

• PubChem SID: 162220854
• PubChem CID: 64633; 10322031
• Chemspider ID: 58191
• Wikipedia Title: Chloro-5-substituted_adamantyl-1,2-dioxetane_phosphate

CALCULATED PROPERTIES

• Acid pKa: 1.7865472
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.1754762
• LogD (pH = 7.4): 0.44571492
• Log P: 3.5564022
• Molar Refractivity: 93.3094 cm^3
• Polarizability: 38.248245 Å^3
• Polar Surface Area: 100.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true