[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

C36H48O21 — CID 162960549

About [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162960549) has the molecular formula C36H48O21 and a molecular weight of 816.76 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162960549
• Molecular Formula: C36H48O21
• Molecular Weight: 816.76 g/mol
• Exact Mass: 816.27
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)C=Cc3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C36H48O21/c1-50-20-6-3-16(11-19(20)42)8-9-51-36-33(57-35-30(49)28(47)26(45)22(13-38)53-35)32(56-34-29(48)27(46)25(44)21(12-37)52-34)31(23(14-39)54-36)55-24(43)7-4-15-2-5-17(40)18(41)10-15/h2-7,10-11,21-23,25-42,44-49H,8-9,12-14H2,1H3/t21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-/m1/s1
• InChIKey: RBXIXNXHVRSWMN-IAKQMATFSA-N
• XLogP: -3.92
• TPSA: 333.67 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.76
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162960549) is [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1ccc(CCO[C@@H]2O[C@H](CO)[C@@H](OC(=O)C=Cc3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is RBXIXNXHVRSWMN-IAKQMATFSA-N. The full InChI is InChI=1S/C36H48O21/c1-50-20-6-3-16(11-19(20)42)8-9-51-36-33(57-35-30(49)28(47)26(45)22(13-38)53-35)32(56-34-29(48)27(46)25(44)21(12-37)52-34)31(23(14-39)54-36)55-24(43)7-4-15-2-5-17(40)18(41)10-15/h2-7,10-11,21-23,25-42,44-49H,8-9,12-14H2,1H3/t21-,22-,23-,25-,26-,27+,28+,29-,30-,31-,32+,33-,34+,35+,36-/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 816.76 g/mol, XLogP of -3.92, 15 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162960549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).