methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

C21H24O8 — CID 57413728

IUPACmethyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIInChI=1S/C21H24O8/c1-11-8-13(12-4-3-5-14(9-12)20(26)27-2)6-7-15(11)28-21-19(25)18(24)17(23)16(10-22)29-21/h3-9,16-19,21-25H,10H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1
InChIKeyKQWBSFUECAXYDA-AGRFSFNASA-N
MW404.42 g/mol
LogP0.63
Rot. Bonds5

About methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate

methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (PubChem CID 57413728) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
PubChem CID57413728
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Namemethyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1
InChIInChI=1S/C21H24O8/c1-11-8-13(12-4-3-5-14(9-12)20(26)27-2)6-7-15(11)28-21-19(25)18(24)17(23)16(10-22)29-21/h3-9,16-19,21-25H,10H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1
InChIKeyKQWBSFUECAXYDA-AGRFSFNASA-N
XLogP0.63
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The IUPAC name of methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate (CID 57413728) is methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate.
What is the SMILES notation for methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The canonical SMILES for methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is COC(=O)c1cccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1.
What is the InChIKey of methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
The InChIKey is KQWBSFUECAXYDA-AGRFSFNASA-N. The full InChI is InChI=1S/C21H24O8/c1-11-8-13(12-4-3-5-14(9-12)20(26)27-2)6-7-15(11)28-21-19(25)18(24)17(23)16(10-22)29-21/h3-9,16-19,21-25H,10H2,1-2H3/t16-,17-,18+,19+,21+/m1/s1.
What are the key properties of methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate?
methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate has a molecular weight of 404.42 g/mol, XLogP of 0.63, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]benzoate is sourced from PubChem (CID 57413728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).