[(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

C38H44O18 — CID 162878507

About [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate

[(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 162878507) has the molecular formula C38H44O18 and a molecular weight of 788.75 g/mol. Its IUPAC name is [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
• PubChem CID: 162878507
• Molecular Formula: C38H44O18
• Molecular Weight: 788.75 g/mol
• Exact Mass: 788.25
• IUPAC Name: [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate
• SMILES: COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@](O)(COC(=O)/C=C/c3cc(OC)c4c(c3)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@H]2O)ccc1O
• InChI: InChI=1S/C38H44O18/c1-48-25-12-19(5-7-23(25)41)32-22(14-39)21-10-18(11-27(50-3)33(21)55-32)4-9-29(43)51-16-38(47)17-52-37(35(38)46)56-34-31(45)30(44)28(15-40)54-36(34)53-20-6-8-24(42)26(13-20)49-2/h4-13,22,28,30-32,34-37,39-42,44-47H,14-17H2,1-3H3/b9-4+/t22-,28-,30-,31-,32+,34-,35+,36-,37+,38+/m1/s1
• InChIKey: BMORSSLCKVQJAO-OLLDNBMJSA-N
• XLogP: 0.24
• TPSA: 261.98 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	788.75
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?

The IUPAC name of [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate (CID 162878507) is [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate.

What is the SMILES notation for [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?

The canonical SMILES for [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate is COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@](O)(COC(=O)/C=C/c3cc(OC)c4c(c3)[C@@H](CO)[C@H](c3ccc(O)c(OC)c3)O4)[C@H]2O)ccc1O.

What is the InChIKey of [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?

The InChIKey is BMORSSLCKVQJAO-OLLDNBMJSA-N. The full InChI is InChI=1S/C38H44O18/c1-48-25-12-19(5-7-23(25)41)32-22(14-39)21-10-18(11-27(50-3)33(21)55-32)4-9-29(43)51-16-38(47)17-52-37(35(38)46)56-34-31(45)30(44)28(15-40)54-36(34)53-20-6-8-24(42)26(13-20)49-2/h4-13,22,28,30-32,34-37,39-42,44-47H,14-17H2,1-3H3/b9-4+/t22-,28-,30-,31-,32+,34-,35+,36-,37+,38+/m1/s1.

What are the key properties of [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate?

[(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 788.75 g/mol, XLogP of 0.24, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,5S)-5-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-[(2R,3S)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 162878507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).