chempirical

(13Br)-5,6-dihydro-5-(trans-4-propylcyclohexyl)-4H-dinaphtho[2,1-F:1′,2′-H][1,5]dioxonin

C32H34O2CAS 944537-61-5450.62 g/mol

Open in Covalent MOL file
OO
Ether

Properties

Molecular formula
C32H34O2
Molar mass
450.62 g/mol
Exact mass
450.2559 Da
logP
8.65Crippen estimate
Polar surface area
18.5 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Identifiers

CAS number
944537-61-5
SMILES
CCCC1CCC(C2COc3ccc4ccccc4c3-c3c(ccc4ccccc34)OC2)CC1
InChIKey
PEDJXJZUJMTWBB-UHFFFAOYSA-N
InChI
InChI=1S/C32H34O2/c1-2-7-22-12-14-23(15-13-22)26-20-33-29-18-16-24-8-3-5-10-27(24)31(29)32-28-11-6-4-9-25(28)17-19-30(32)34-21-26/h3-6,8-11,16-19,22-23,26H,2,7,12-15,20-21H2,1H3

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Names and synonyms

3 names
  • 4H-Dinaphtho[2,1-f:1′,2′-h][1,5]dioxonin, 5,6-dihydro-5-(trans-4-propylcyclohexyl)-, (13bR)-
  • R 5011
  • R 5011 (Dopant)

Work with (13Br)-5,6-dihydro-5-(trans-4-propylcyclohexyl)-4H-dinaphtho[2,1-F:1′,2′-H][1,5]dioxonin

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

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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