methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate

C12H16O5 — CID 11042831

IUPACmethyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H16O5/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9,13H,7H2,1-3H3/t9-/m0/s1
InChIKeySHFROUGGNHDEIJ-VIFPVBQESA-N
MW240.25 g/mol
LogP1.30
Rot. Bonds5

About methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate (PubChem CID 11042831) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
PubChem CID11042831
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
SMILESCOC(=O)C[C@H](O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H16O5/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9,13H,7H2,1-3H3/t9-/m0/s1
InChIKeySHFROUGGNHDEIJ-VIFPVBQESA-N
XLogP1.30
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
[(1S)-1-(3,4-dimethoxyphenyl)-3-methoxy-3-oxopropyl]azanium
CID 7131802
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826
methyl 3-amino-4-(3,4-dimethoxyphenyl)-4-hydroxybutanoate
CID 82348525
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(3S)-3-(3,4-dimethoxyphenyl)-3-hydroxy-N,N-di(propan-2-yl)propanamide
CID 162405136
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
1,6-bis(3,4-dimethoxyphenyl)hexane-1,6-diol
CID 118987415
methyl (3R)-3-(3,4-difluorophenyl)-3-hydroxypropanoate
CID 138605518
methyl (3R)-3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361475
[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl] acetate
CID 174288850
methyl 3-hydroxy-3-naphthalen-2-ylpropanoate
CID 14361476

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
The IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate (CID 11042831) is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate.
What is the SMILES notation for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
The canonical SMILES for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate is COC(=O)C[C@H](O)c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
The InChIKey is SHFROUGGNHDEIJ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H16O5/c1-15-10-5-4-8(6-11(10)16-2)9(13)7-12(14)17-3/h4-6,9,13H,7H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate?
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate has a molecular weight of 240.25 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate is sourced from PubChem (CID 11042831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).