4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol

C₂₀H₂₂O₄CAS 2680-81-1326.39 g/mol

Open in Covalent MOL file

Alkene Ether Phenol

Properties

Molecular formula: C₂₀H₂₂O₄
Molar mass: 326.39 g/mol
Exact mass: 326.1518 Da
logP: 4.68Crippen estimate
Polar surface area: 47.9 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Warning

H302+H312 Harmful if swallowed or in contact with skin100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P317, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P501

Identifiers

CAS number

2680-81-1

SMILES

C/C=C/C1=CC2=C(C(=C1)OC)OC(C2C)C3=CC(=C(C=C3)O)OC

InChIKey

ITDOFWOJEDZPCF-AATRIKPKSA-N

InChI

InChI=1S/C20H22O4/c1-5-6-13-9-15-12(2)19(24-20(15)18(10-13)23-4)14-7-8-16(21)17(11-14)22-3/h5-12,19,21H,1-4H3/b6-5+

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Names and synonyms

1 names

Dehydrodiisoeugenol

Work with 4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol

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

(-)-Licarin-B51020-87-272 % similar Isoeugenol97-54-154 % similar Isorhapontigenin32507-66-743 % similar Vanillin121-33-542 % similar Sylvatesmin487-39-842 % similar 4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol78919-28-542 % similar Myrislignan171485-39-540 % similar Combretastatin A-4117048-59-640 % similar

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

Elsewhere

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