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

C17H24O9 — CID 131752581

IUPACmethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3
InChIKeyGPJDWVYEUMEYKE-UHFFFAOYSA-N
MW372.37 g/mol
LogP-1.02
Rot. Bonds7

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

methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate (PubChem CID 131752581) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
PubChem CID131752581
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Namemethyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate
SMILESCOC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1
InChIInChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3
InChIKeyGPJDWVYEUMEYKE-UHFFFAOYSA-N
XLogP-1.02
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 5-1.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate?
The IUPAC name of methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate (CID 131752581) is methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate.
What is the SMILES notation for methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate?
The canonical SMILES for methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate is COC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1.
What is the InChIKey of methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate?
The InChIKey is GPJDWVYEUMEYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O9/c1-23-11-7-9(4-6-13(19)24-2)3-5-10(11)25-17-16(22)15(21)14(20)12(8-18)26-17/h3,5,7,12,14-18,20-22H,4,6,8H2,1-2H3.
What are the key properties of methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate?
methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate has a molecular weight of 372.37 g/mol, XLogP of -1.02, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoate is sourced from PubChem (CID 131752581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).