methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate

C12H14O7 — CID 171865314

IUPACmethyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate
SMILESCOC(=O)C(O)C(O)(OC)c1ccc(O)c(C=O)c1
InChIInChI=1S/C12H14O7/c1-18-11(16)10(15)12(17,19-2)8-3-4-9(14)7(5-8)6-13/h3-6,10,14-15,17H,1-2H3
InChIKeyCSIHCFFWGHBJDP-UHFFFAOYSA-N
MW270.24 g/mol
LogP-0.47
Rot. Bonds5

About methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate

methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate (PubChem CID 171865314) has the molecular formula C12H14O7 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate.

Molecular Properties

Compound Namemethyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate
PubChem CID171865314
Molecular FormulaC12H14O7
Molecular Weight270.24 g/mol
Exact Mass270.07
IUPAC Namemethyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate
SMILESCOC(=O)C(O)C(O)(OC)c1ccc(O)c(C=O)c1
InChIInChI=1S/C12H14O7/c1-18-11(16)10(15)12(17,19-2)8-3-4-9(14)7(5-8)6-13/h3-6,10,14-15,17H,1-2H3
InChIKeyCSIHCFFWGHBJDP-UHFFFAOYSA-N
XLogP-0.47
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741445
5-[bis(3-formyl-4-methoxyphenyl)-hydroxymethyl]-2-methoxybenzaldehyde
CID 71479368
5-(1-aminoethyl)-2-hydroxybenzaldehyde
CID 105432657
2-hydroxy-5-[1,2,2-tris(3-formyl-4-hydroxyphenyl)ethenyl]benzaldehyde
CID 146013313
methyl 2-(2-formyl-5-hydroxy-4-methoxyphenyl)-2-hydroxyacetate
CID 117352583
5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride
CID 166641780
N-(3-formyl-4-hydroxyphenyl)-2-methylpropanamide
CID 121216988
methyl 3-(5-chloro-2-formylphenyl)-2,3-dihydroxypropanoate
CID 171863945
5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxybenzaldehyde
CID 57367253
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
2-hydroxy-5-[1-hydroxy-2-(methylamino)ethyl]benzaldehyde
CID 20598480
methyl 2-amino-3-(3,4-dihydroxyphenyl)-3,3-difluoropropanoate;hydrochloride
CID 129320162

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate?
The IUPAC name of methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate (CID 171865314) is methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate.
What is the SMILES notation for methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate?
The canonical SMILES for methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate is COC(=O)C(O)C(O)(OC)c1ccc(O)c(C=O)c1.
What is the InChIKey of methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate?
The InChIKey is CSIHCFFWGHBJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7/c1-18-11(16)10(15)12(17,19-2)8-3-4-9(14)7(5-8)6-13/h3-6,10,14-15,17H,1-2H3.
What are the key properties of methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate?
methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate has a molecular weight of 270.24 g/mol, XLogP of -0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-formyl-4-hydroxyphenyl)-2,3-dihydroxy-3-methoxypropanoate is sourced from PubChem (CID 171865314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).