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

C37H50O21 — CID 162952475

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

[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 162952475) has the molecular formula C37H50O21 and a molecular weight of 830.79 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 162952475
• Molecular Formula: C37H50O21
• Molecular Weight: 830.79 g/mol
• Exact Mass: 830.28
• IUPAC Name: [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1ccc(CCO[C@@H]2O[C@H](COC(=O)C=Cc3ccc(O)c(OC)c3)[C@@H](O)[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/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-37-34(58-36-32(49)30(47)27(44)23(14-39)55-36)33(57-35-31(48)29(46)26(43)22(13-38)54-35)28(45)24(56-37)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/t22-,23-,24-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1
• InChIKey: ABVGARAGGTXCEH-ULIJHEBASA-N
• XLogP: -3.61
• TPSA: 322.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.79
LogP ≤ 5	-3.61
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 162952475) is [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

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

The InChIKey is ABVGARAGGTXCEH-ULIJHEBASA-N. The full InChI is InChI=1S/C37H50O21/c1-50-20-7-4-17(11-19(20)41)9-10-52-37-34(58-36-32(49)30(47)27(44)23(14-39)55-36)33(57-35-31(48)29(46)26(43)22(13-38)54-35)28(45)24(56-37)15-53-25(42)8-5-16-3-6-18(40)21(12-16)51-2/h3-8,11-12,22-24,26-41,43-49H,9-10,13-15H2,1-2H3/t22-,23-,24-,26-,27-,28-,29+,30+,31-,32-,33+,34-,35+,36+,37-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 830.79 g/mol, XLogP of -3.61, 16 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 162952475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).