(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol

C11H16O4 — CID 92978371

IUPAC(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
SMILESCOc1ccc([C@@H](O)CCO)cc1OC
InChIInChI=1S/C11H16O4/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9,12-13H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyONMDAHJANCARQN-VIFPVBQESA-N
MW212.24 g/mol
LogP1.12
Rot. Bonds5

About (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol

(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol (PubChem CID 92978371) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
PubChem CID92978371
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol
SMILESCOc1ccc([C@@H](O)CCO)cc1OC
InChIInChI=1S/C11H16O4/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9,12-13H,5-6H2,1-2H3/t9-/m0/s1
InChIKeyONMDAHJANCARQN-VIFPVBQESA-N
XLogP1.12
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
1-(3,4-dimethoxyphenyl)-4-methylpentan-1-ol
CID 61099857
3-(3,4-dimethoxyphenyl)pentane-1,5-diol
CID 15691833
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
1-(3,4-dimethoxyphenyl)-3-[2-hydroxyethyl(methyl)amino]propan-1-ol
CID 82073652
(1S,2R)-2-[4-[(1S,2R)-2-[4-[(1S,2R)-2-[4-(1,3-dihydroxypropyl)-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1,3-dihydroxypropyl]-2-methoxyphenoxy]-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
CID 10557230
3-amino-3-(3,4-dimethoxyphenyl)propan-1-ol;hydrochloride
CID 132961318
1-(3,4-dimethoxyphenyl)-3-methylsulfonylpropan-1-ol
CID 55095988
1-(3-fluoro-4-methoxyphenyl)pentane-1,5-diol
CID 112509946
1-(3,4-dimethoxyphenyl)-3-methylbutan-1-ol
CID 58450006
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
[3-(3,4-dimethoxyphenyl)-3-hydroxypropyl]-triphenylphosphanium
CID 11284069

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol?
The IUPAC name of (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol (CID 92978371) is (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol.
What is the SMILES notation for (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol?
The canonical SMILES for (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol is COc1ccc([C@@H](O)CCO)cc1OC.
What is the InChIKey of (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol?
The InChIKey is ONMDAHJANCARQN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16O4/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9,12-13H,5-6H2,1-2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol?
(1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol has a molecular weight of 212.24 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dimethoxyphenyl)propane-1,3-diol is sourced from PubChem (CID 92978371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).