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

C18H20O8S — CID 57414133

IUPACmethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)s1
InChIInChI=1S/C18H20O8S/c1-24-17(23)13-7-6-12(27-13)9-2-4-10(5-3-9)25-18-16(22)15(21)14(20)11(8-19)26-18/h2-7,11,14-16,18-22H,8H2,1H3/t11-,14-,15+,16+,18+/m1/s1
InChIKeyHJTQIGOCUQOYNG-VUGYMSSZSA-N
MW396.42 g/mol
LogP0.38
Rot. Bonds5

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

methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate (PubChem CID 57414133) has the molecular formula C18H20O8S and a molecular weight of 396.42 g/mol. Its IUPAC name is methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
PubChem CID57414133
Molecular FormulaC18H20O8S
Molecular Weight396.42 g/mol
Exact Mass396.09
IUPAC Namemethyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)s1
InChIInChI=1S/C18H20O8S/c1-24-17(23)13-7-6-12(27-13)9-2-4-10(5-3-9)25-18-16(22)15(21)14(20)11(8-19)26-18/h2-7,11,14-16,18-22H,8H2,1H3/t11-,14-,15+,16+,18+/m1/s1
InChIKeyHJTQIGOCUQOYNG-VUGYMSSZSA-N
XLogP0.38
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate (CID 57414133) is methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)s1.
What is the InChIKey of methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
The InChIKey is HJTQIGOCUQOYNG-VUGYMSSZSA-N. The full InChI is InChI=1S/C18H20O8S/c1-24-17(23)13-7-6-12(27-13)9-2-4-10(5-3-9)25-18-16(22)15(21)14(20)11(8-19)26-18/h2-7,11,14-16,18-22H,8H2,1H3/t11-,14-,15+,16+,18+/m1/s1.
What are the key properties of methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate?
methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 0.38, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]thiophene-2-carboxylate is sourced from PubChem (CID 57414133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).