methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate

C26H28O11 — CID 57030361

IUPACmethyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCOC(=O)[C@]1(O)CO[C@H](CO)[C@@](O)(Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)[C@@H]1O
InChIInChI=1S/C26H28O11/c1-14-9-18(29)22(17(28)5-3-15-4-6-19-16(11-15)7-8-35-19)20(10-14)37-26(33)21(12-27)36-13-25(32,23(26)30)24(31)34-2/h4,6-11,21,23,27,29-30,32-33H,3,5,12-13H2,1-2H3/t21-,23-,25+,26-/m1/s1
InChIKeyGKFWWJCUFAXCTN-VBSYDLGNSA-N
MW516.50 g/mol
LogP0.99
Rot. Bonds8

About methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate

methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate (PubChem CID 57030361) has the molecular formula C26H28O11 and a molecular weight of 516.50 g/mol. Its IUPAC name is methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
PubChem CID57030361
Molecular FormulaC26H28O11
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Namemethyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate
SMILESCOC(=O)[C@]1(O)CO[C@H](CO)[C@@](O)(Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)[C@@H]1O
InChIInChI=1S/C26H28O11/c1-14-9-18(29)22(17(28)5-3-15-4-6-19-16(11-15)7-8-35-19)20(10-14)37-26(33)21(12-27)36-13-25(32,23(26)30)24(31)34-2/h4,6-11,21,23,27,29-30,32-33H,3,5,12-13H2,1-2H3/t21-,23-,25+,26-/m1/s1
InChIKeyGKFWWJCUFAXCTN-VBSYDLGNSA-N
XLogP0.99
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The IUPAC name of methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate (CID 57030361) is methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate is COC(=O)[C@]1(O)CO[C@H](CO)[C@@](O)(Oc2cc(C)cc(O)c2C(=O)CCc2ccc3occc3c2)[C@@H]1O.
What is the InChIKey of methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
The InChIKey is GKFWWJCUFAXCTN-VBSYDLGNSA-N. The full InChI is InChI=1S/C26H28O11/c1-14-9-18(29)22(17(28)5-3-15-4-6-19-16(11-15)7-8-35-19)20(10-14)37-26(33)21(12-27)36-13-25(32,23(26)30)24(31)34-2/h4,6-11,21,23,27,29-30,32-33H,3,5,12-13H2,1-2H3/t21-,23-,25+,26-/m1/s1.
What are the key properties of methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate?
methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate has a molecular weight of 516.50 g/mol, XLogP of 0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S,6R)-5-[2-[3-(1-benzofuran-5-yl)propanoyl]-3-hydroxy-5-methylphenoxy]-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-3-carboxylate is sourced from PubChem (CID 57030361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).