[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C34H44O19 — CID 124899783

About [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 124899783) has the molecular formula C34H44O19 and a molecular weight of 756.71 g/mol. Its IUPAC name is [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 124899783
• Molecular Formula: C34H44O19
• Molecular Weight: 756.71 g/mol
• Exact Mass: 756.25
• IUPAC Name: [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OCCc3ccc(O)c(O)c3)O[C@@H](CO)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C34H44O19/c1-14-24(42)26(44)28(46)33(49-14)52-30-29(51-23(41)7-4-15-2-5-17(36)19(38)10-15)22(12-35)50-34(47-9-8-16-3-6-18(37)20(39)11-16)31(30)53-32-27(45)25(43)21(40)13-48-32/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25+,26-,27+,28-,29+,30-,31+,32+,33+,34+/m1/s1
• InChIKey: HZUURLOSYMEMET-MYULGVCNSA-N
• XLogP: -2.55
• TPSA: 304.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.71
LogP ≤ 5	-2.55
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

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,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 124899783) is [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](OCCc3ccc(O)c(O)c3)O[C@@H](CO)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is HZUURLOSYMEMET-MYULGVCNSA-N. The full InChI is InChI=1S/C34H44O19/c1-14-24(42)26(44)28(46)33(49-14)52-30-29(51-23(41)7-4-15-2-5-17(36)19(38)10-15)22(12-35)50-34(47-9-8-16-3-6-18(37)20(39)11-16)31(30)53-32-27(45)25(43)21(40)13-48-32/h2-7,10-11,14,21-22,24-40,42-46H,8-9,12-13H2,1H3/b7-4+/t14-,21-,22+,24-,25+,26-,27+,28-,29+,30-,31+,32+,33+,34+/m1/s1.

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

[(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 756.71 g/mol, XLogP of -2.55, 12 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5S,6S)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 124899783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).