[(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C34H44O20 — CID 163012708

About [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163012708) has the molecular formula C34H44O20 and a molecular weight of 772.71 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163012708
• Molecular Formula: C34H44O20
• Molecular Weight: 772.71 g/mol
• Exact Mass: 772.24
• IUPAC Name: [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](OCCc2ccc(O)c(O)c2)O[C@H]1CO
• InChI: InChI=1S/C34H44O20/c35-11-21-25(44)26(45)31(54-32-27(46)24(43)20(41)13-49-32)34(50-21)53-30-28(47)33(48-8-7-15-2-5-17(38)19(40)10-15)51-22(12-36)29(30)52-23(42)6-3-14-1-4-16(37)18(39)9-14/h1-6,9-10,20-22,24-41,43-47H,7-8,11-13H2/b6-3-/t20-,21-,22-,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34+/m0/s1
• InChIKey: CZTYMPGFKKNBMN-RQZWRUITSA-N
• XLogP: -3.58
• TPSA: 324.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.71
LogP ≤ 5	-3.58
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

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 [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163012708) is [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C\c1ccc(O)c(O)c1)O[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](OCCc2ccc(O)c(O)c2)O[C@H]1CO.

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

The InChIKey is CZTYMPGFKKNBMN-RQZWRUITSA-N. The full InChI is InChI=1S/C34H44O20/c35-11-21-25(44)26(45)31(54-32-27(46)24(43)20(41)13-49-32)34(50-21)53-30-28(47)33(48-8-7-15-2-5-17(38)19(40)10-15)51-22(12-36)29(30)52-23(42)6-3-14-1-4-16(37)18(39)9-14/h1-6,9-10,20-22,24-41,43-47H,7-8,11-13H2/b6-3-/t20-,21-,22-,24+,25+,26-,27-,28+,29-,30+,31+,32+,33-,34+/m0/s1.

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

[(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 772.71 g/mol, XLogP of -3.58, 13 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-4-[(2R,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163012708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).