chempirical

Guaiacin

C20H24O4CAS 36531-08-5328.41 g/mol

Open in Covalent MOL file
OHOOHO
EtherPhenol

Properties

Molecular formula
C20H24O4
Molar mass
328.41 g/mol
Exact mass
328.1675 Da
logP
4.08Crippen estimate
Polar surface area
58.9 Ų
H-bond donors / acceptors
2 / 4
Rotatable bonds
3
Stereocentres
S, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
36531-08-5
SMILES
COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](C)[C@@H]2C)ccc1O
InChIKey
TZAAYUCUPIYQBR-JGRMJRGVSA-N
InChI
InChI=1S/C20H24O4/c1-11-7-14-9-19(24-4)17(22)10-15(14)20(12(11)2)13-5-6-16(21)18(8-13)23-3/h5-6,8-12,20-22H,7H2,1-4H3/t11-,12+,20+/m1/s1

Weigh it out

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

Names and synonyms

4 names
  • 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, (6R,7S,8S)-
  • 2-Naphthalenol, 5,6,7,8-tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-, [6R-(6α,7β,8α)]-
  • (6R,7S,8S)-5,6,7,8-Tetrahydro-8-(4-hydroxy-3-methoxyphenyl)-3-methoxy-6,7-dimethyl-2-naphthalenol
  • (+)-Guaiacin

Work with Guaiacin

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

4-[(2R,3S,4R,5R)-5-(1,3-Benzodioxol-5-yl)tetrahydro-3,4-dimethyl-2-furanyl]-2-methoxyphenol78919-28-547 % similar Vanillin propylene glycol acetal68527-74-245 % similar Sylvatesmin487-39-843 % similar Vanillylmandelic acid2394-20-940 % similar Vanillylmandelic acid55-10-740 % similar 4-[(2R,3R)-2,3-Dihydro-7-methoxy-3-methyl-5-[(E)-1-propenyl]benzofuran-2-yl]-2-methoxyphenol2680-81-140 % similar Secoisolariciresinol29388-59-840 % similar Stepholidine16562-13-339 % similar

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

Same formula

Macelignan107534-93-0 Crocetin27876-94-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook