methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate

C21H24O8 — CID 123585133

IUPACmethyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cc(C3OC(CO)CC(O)C3O)ccc2OC)cc1
InChIInChI=1S/C21H24O8/c1-26-17-8-5-13(20-19(24)16(23)10-15(11-22)29-20)9-18(17)28-14-6-3-12(4-7-14)21(25)27-2/h3-9,15-16,19-20,22-24H,10-11H2,1-2H3
InChIKeyJNRHMSLEVWTQFY-UHFFFAOYSA-N
MW404.42 g/mol
LogP1.82
Rot. Bonds6

About methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate

methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate (PubChem CID 123585133) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate
PubChem CID123585133
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Namemethyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cc(C3OC(CO)CC(O)C3O)ccc2OC)cc1
InChIInChI=1S/C21H24O8/c1-26-17-8-5-13(20-19(24)16(23)10-15(11-22)29-20)9-18(17)28-14-6-3-12(4-7-14)21(25)27-2/h3-9,15-16,19-20,22-24H,10-11H2,1-2H3
InChIKeyJNRHMSLEVWTQFY-UHFFFAOYSA-N
XLogP1.82
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Hesperetin
CID 72281
Epigallocatechin Gallate
CID 65064
Veratric Acid
CID 7121
Neohesperidin dihydrochalcone
CID 30231
Eugenyl benzoate
CID 62362
Epicatechin Gallate
CID 107905
Isoorientin
CID 114776
(-)-Gallocatechin gallate
CID 199472
Methyl Vanillate
CID 19844
Digallic Acid
CID 341
Homoeriodictyol
CID 73635
5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
CID 3593

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate?
The IUPAC name of methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate (CID 123585133) is methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate.
What is the SMILES notation for methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate?
The canonical SMILES for methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate is COC(=O)c1ccc(Oc2cc(C3OC(CO)CC(O)C3O)ccc2OC)cc1.
What is the InChIKey of methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate?
The InChIKey is JNRHMSLEVWTQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-26-17-8-5-13(20-19(24)16(23)10-15(11-22)29-20)9-18(17)28-14-6-3-12(4-7-14)21(25)27-2/h3-9,15-16,19-20,22-24H,10-11H2,1-2H3.
What are the key properties of methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate?
methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate has a molecular weight of 404.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate is sourced from PubChem (CID 123585133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).