[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

C41H44O19 — CID 162998939

About [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162998939) has the molecular formula C41H44O19 and a molecular weight of 840.78 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162998939
• Molecular Formula: C41H44O19
• Molecular Weight: 840.78 g/mol
• Exact Mass: 840.25
• IUPAC Name: [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(C=CC(=O)OC[C@H]2O[C@@](COC(=O)C=Cc3ccc(O)c(OC)c3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H]2O)ccc1O
• InChI: InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-14-32(46)55-20-31-36(50)39(58-34(48)16-7-22-3-10-25(43)11-4-22)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)15-9-24-6-13-27(45)29(18-24)54-2/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1
• InChIKey: VYMMTCTURQFSOW-ANERGQIUSA-N
• XLogP: 0.53
• TPSA: 286.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.78
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 162998939) is [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(C=CC(=O)OC[C@H]2O[C@@](COC(=O)C=Cc3ccc(O)c(OC)c3)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)C=Cc3ccc(O)cc3)[C@@H]2O)ccc1O.

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

The InChIKey is VYMMTCTURQFSOW-ANERGQIUSA-N. The full InChI is InChI=1S/C41H44O19/c1-53-28-17-23(5-12-26(28)44)8-14-32(46)55-20-31-36(50)39(58-34(48)16-7-22-3-10-25(43)11-4-22)41(59-31,60-40-38(52)37(51)35(49)30(19-42)57-40)21-56-33(47)15-9-24-6-13-27(45)29(18-24)54-2/h3-18,30-31,35-40,42-45,49-52H,19-21H2,1-2H3/t30-,31-,35-,36-,37+,38-,39+,40-,41+/m1/s1.

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

[(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 840.78 g/mol, XLogP of 0.53, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-4-hydroxy-2,5-bis[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162998939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).