87171-18-4

Synopsis, Chemistry

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Also known as: D-3-methoxy-4-hydroxyphenylglycol, (-)-4-hydroxy-3-methoxyphenylglycol, D-(-)-3-methoxy-4-hydroxyphenylglycol, 3-methoxy-4-hydroxyphenylglycol, (-)-, Z02b4y02fv, 87171-18-4

Molecular Formula

C₉H₁₂O₄

Molecular Weight

184.19 g/mol

InChI Key

FBWPWWWZWKPJFL-QMMMGPOBSA-N

FDA UNII

Z02B4Y02FV

Synthesized from endogenous epinephrine and norepinephrine in vivo. It is found in brain, blood, CSF, and urine, where its concentrations are used to measure catecholamine turnover.

1 2D Structure

87171-18-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R)-1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol

2.1.2 InChI

InChI=1S/C9H12O4/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,10-12H,5H2,1H3/t8-/m0/s1

2.1.3 InChI Key

FBWPWWWZWKPJFL-QMMMGPOBSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C(CO)O)O

2.1.5 Isomeric SMILES

COC1=C(C=CC(=C1)[C@H](CO)O)O

2.2 Other Identifiers

2.2.1 UNII

Z02B4Y02FV

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 4 Hydroxy 3 Methoxyphenylethylene Glycol

2. 4 Hydroxy 3 Methoxyphenylethyleneglycol

3. 4 Hydroxy 3 Methoxyphenylglycol

4. 4-hydroxy-3-methoxyphenylethylene Glycol

5. 4-hydroxy-3-methoxyphenylethyleneglycol

6. 4-hydroxy-3-methoxyphenylglycol

7. Hydroxymethoxyphenylglycol

8. Methoxyhydroxyphenylglycol

9. Methoxyhydroxyphenylglycol, (+)-isomer

10. Methoxyhydroxyphenylglycol, (+-)-isomer

11. Methoxyhydroxyphenylglycol, (-)-isomer

12. Mhpg

13. Mopeg

14. Vanylglycol

2.3.2 Depositor-Supplied Synonyms

1. D-3-methoxy-4-hydroxyphenylglycol

2. (-)-4-hydroxy-3-methoxyphenylglycol

3. D-(-)-3-methoxy-4-hydroxyphenylglycol

4. 3-methoxy-4-hydroxyphenylglycol, (-)-

5. Z02b4y02fv

6. 87171-18-4

7. (r)-1-(4-hydroxy-3-methoxyphenyl)ethane-1,2-diol

8. 1,2-ethanediol, 1-(4-hydroxy-3-methoxyphenyl)-, (1r)-

9. 4-hydroxy-3-methoxyphenylglycol

10. Unii-z02b4y02fv

11. Methoxy-hydroxyphenyl Glycol

12. Zinc56460

13. (-)-3-methoxy-4-hydroxyphenylglycol

14. (r)-1-(3-methoxy-4-hydroxyphenyl)-1,2-ethanediol

15. Q27294817

16. Droxidopa Metabolite (3-methoxy-4-hydroxyphenylglycol, (-)-)

2.4 Create Date

2005-07-07

3 Chemical and Physical Properties

Molecular Formula	C₉H₁₂O₄
Molecular Weight	184.19 g/mol
XLogP3	-0.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	184.07355886 g/mol
Monoisotopic Mass	184.07355886 g/mol
Topological Polar Surface Area	69.9 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	151
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1