CAS 458-35-5|松柏醇|4-羟基-3-甲氧基肉桂醇|4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol|3-(4-羟基-3-甲氧基苯基)-2-丙烯-1-醇|4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol|4-(3-hydroxyprop-1-en-1-yl)...

General Information

Structure

Molecular Formula

C₁₀H₁₂O₃

Molecular Mass

180.20048

Exact Mass

180.07864424

Charge

InChI

InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3

InChIKey

JMFRWRFFLBVWSI-UHFFFAOYSA-N

Canonic Smiles

OC/C=C/c1ccc(c(c1)OC)O

Isomeric Smiles

O(c1c(ccc(c1)/C=C/CO)O)C

Calculated Properties

JChem

Acid pKa

9.977738

H Acceptors

H Donor

LogD (pH = 5.5)

1.3545607

LogD (pH = 7.4)

1.3534359

Log P

1.3545752

Molar Refractivity

51.6366

Polarizability

19.425085

Polar Surface Area

49.69

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

松柏醇4-羟基-3-甲氧基肉桂醇3-(4-羟基-3-甲氧基苯基)-2-丙烯-1-醇4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-ol4-Hydroxy-3-methoxycinnamyl alcoholConiferyl alcoholConiferyl alcohol3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol松酒Coniferyl alcoholConiferol

IUPAC name

4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol 4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol

IUPAC Traditional name

4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol coniferyl alcohol

Names and Identifiers

Registration numbers

MDL Number

MFCD00002922

CAS Number

458-35-5

EC Number

207-277-9