Arglabin

C₁₅H₁₈O₃CAS 84692-91-1246.31 g/mol

Open in Covalent MOL file

Alkene Epoxide Ester Ether Lactone

Properties

Molecular formula: C₁₅H₁₈O₃
Molar mass: 246.31 g/mol
Exact mass: 246.1256 Da
Melting point: 100–102 °C
logP: 2.37Crippen estimate
Polar surface area: 38.8 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0
Stereocentres: S, R, R, S, Sin SMILES atom order

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

84692-91-1

SMILES

C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@]34O[C@@]4(C)CC[C@@H]12

InChIKey

UVJYAKBJSGRTHA-CUZKYEQNSA-N

InChI

InChI=1S/C15H18O3/c1-8-4-7-15-11(8)12-10(9(2)13(16)17-12)5-6-14(15,3)18-15/h4,10-12H,2,5-7H2,1,3H3/t10-,11+,12-,14-,15+/m0/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, (3aR,4aS,6aS,9aS,9bR)-
3H-Oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one, 5,6,6a,7,9a,9b-hexahydro-1,4a-dimethyl-7-methylene-, [4aS-(3aS*,4aα,6aα,9aβ,9bα)]-
(3aR,4aS,6aS,9aS,9bR)-5,6,6a,7,9a,9b-Hexahydro-1,4a-dimethyl-7-methylene-3H-oxireno[8,8a]azuleno[4,5-b]furan-8(4aH)-one
(+)-Arglabin
Arglabine

Work with Arglabin

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

Parthenolide20554-84-143 % similar (-)-Dehydrocostus lactone477-43-036 % similar Costunolide553-21-934 % similar Carabron1748-81-832 % similar Helenin546-43-031 % similar (+)-Isoalantolactone470-17-730 % similar

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

Same formula

(-)-Xanthatin26791-73-1 Santonin481-06-1 Loxoprofen68767-14-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia