methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate

C21H24O9 — CID 123509847

IUPACmethyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cc(C3OC(CO)C(O)C(O)C3O)ccc2OC)cc1
InChIInChI=1S/C21H24O9/c1-27-14-8-5-12(20-19(25)18(24)17(23)16(10-22)30-20)9-15(14)29-13-6-3-11(4-7-13)21(26)28-2/h3-9,16-20,22-25H,10H2,1-2H3
InChIKeyKTFBSNUQVPJSCI-UHFFFAOYSA-N
MW420.41 g/mol
LogP0.79
Rot. Bonds6

About methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate

methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate (PubChem CID 123509847) has the molecular formula C21H24O9 and a molecular weight of 420.41 g/mol. Its IUPAC name is methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
PubChem CID123509847
Molecular FormulaC21H24O9
Molecular Weight420.41 g/mol
Exact Mass420.14
IUPAC Namemethyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate
SMILESCOC(=O)c1ccc(Oc2cc(C3OC(CO)C(O)C(O)C3O)ccc2OC)cc1
InChIInChI=1S/C21H24O9/c1-27-14-8-5-12(20-19(25)18(24)17(23)16(10-22)30-20)9-15(14)29-13-6-3-11(4-7-13)21(26)28-2/h3-9,16-20,22-25H,10H2,1-2H3
InChIKeyKTFBSNUQVPJSCI-UHFFFAOYSA-N
XLogP0.79
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 50.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate with MolForge

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Related Compounds

methyl 4-[5-[3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-methoxyphenoxy]benzoate
CID 123585133
dimethyl 5-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzene-1,3-dicarboxylate
CID 71732083
(2R,3S,4R,5S,6R)-2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71730535
2-(4-bromo-3-methoxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78161852
(2S,3R,4R,5S,6R)-2-[3-chloro-4-(4-ethoxyphenoxy)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 154638802
3-[2-fluoro-5-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]-N-methylbenzamide
CID 86697639
methyl 4-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 56674552
[2-chloro-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]-(4-ethoxyphenyl)methanone
CID 155899284
2-[5-methoxy-2-methyl-1-[4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoyl]indol-3-yl]acetic acid
CID 170783468
2-(hydroxymethyl)-6-[4-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]oxane-3,4,5-triol
CID 123968321
methyl 4-[(2R,3S,4S,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 129368922
methyl 4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-methoxybenzoate
CID 102536800

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate?
The IUPAC name of methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate (CID 123509847) is methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate.
What is the SMILES notation for methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate?
The canonical SMILES for methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate is COC(=O)c1ccc(Oc2cc(C3OC(CO)C(O)C(O)C3O)ccc2OC)cc1.
What is the InChIKey of methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate?
The InChIKey is KTFBSNUQVPJSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O9/c1-27-14-8-5-12(20-19(25)18(24)17(23)16(10-22)30-20)9-15(14)29-13-6-3-11(4-7-13)21(26)28-2/h3-9,16-20,22-25H,10H2,1-2H3.
What are the key properties of methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate?
methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate has a molecular weight of 420.41 g/mol, XLogP of 0.79, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-methoxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenoxy]benzoate is sourced from PubChem (CID 123509847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).