3-(2'-Spiroadamantane)-4-methoxy-4-(3''-phosphoryloxy)phenyl-1,2-dioxetane

C₁₈H₂₃O₇PCAS 122341-56-4382.35 g/mol

Open in Covalent MOL file

Ether Peroxide Phosphate

Properties

Molecular formula: C₁₈H₂₃O₇P
Molar mass: 382.35 g/mol
Exact mass: 382.1181 Da
logP: 3.11Crippen estimate
Polar surface area: 94.5 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

Identifiers

CAS number

122341-56-4

SMILES

COC1(C2(C3CC4CC(C3)CC2C4)OO1)C5=CC(=CC=C5)OP(=O)(O)O

InChIKey

XYIPYISRNJUPBA-UHFFFAOYSA-N

InChI

InChI=1S/C18H23O7P/c1-22-18(13-3-2-4-16(10-13)23-26(19,20)21)17(24-25-18)14-6-11-5-12(8-14)9-15(17)7-11/h2-4,10-12,14-15H,5-9H2,1H3,(H2,19,20,21)

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Work with 3-(2'-Spiroadamantane)-4-methoxy-4-(3''-phosphoryloxy)phenyl-1,2-dioxetane

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Elsewhere

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