Myrislignan

C₂₁H₂₆O₆CAS 171485-39-5374.43 g/mol

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Alcohol Alkene Ether Phenol

Properties

Molecular formula: C₂₁H₂₆O₆
Molar mass: 374.43 g/mol
Exact mass: 374.1729 Da
logP: 3.65Crippen estimate
Polar surface area: 77.4 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 9
Stereocentres: S, Rin SMILES atom order

Hazards

Warning

H400 Very toxic to aquatic life100% of notifiers
H410 Very toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

171485-39-5

SMILES

C[C@@H]([C@@H](C1=CC(=C(C=C1)O)OC)O)OC2=C(C=C(C=C2OC)CC=C)OC

InChIKey

ULZFTGWWPHYLGI-RBZFPXEDSA-N

InChI

InChI=1S/C21H26O6/c1-6-7-14-10-18(25-4)21(19(11-14)26-5)27-13(2)20(23)15-8-9-16(22)17(12-15)24-3/h6,8-13,20,22-23H,1,7H2,2-5H3/t13-,20-/m0/s1

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Names and synonyms

1 names

(Ar)-alpha-[(1S)-1-[2,6-dimethoxy-4-(2-propen-1-yl)phenoxy]ethyl]-4-hydroxy-3-methoxybenzenemethanol

Work with Myrislignan

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

Eugenol97-53-058 % similar Elemicin487-11-648 % similar Methoxyeugenol6627-88-946 % similar Myristicin607-91-044 % similar Methyl eugenol93-15-242 % similar Vanillin propylene glycol acetal68527-74-241 % similar 4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol2680-81-140 % similar 4-Ethylguaiacol2785-89-939 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook