[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C35H46O19 — CID 163073028

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

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 163073028) has the molecular formula C35H46O19 and a molecular weight of 770.73 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• PubChem CID: 163073028
• Molecular Formula: C35H46O19
• Molecular Weight: 770.73 g/mol
• Exact Mass: 770.26
• IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES: COc1cc(/C=C\C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C35H46O19/c1-15-25(41)27(43)29(45)35(51-15)54-32-30(46)34(48-10-9-17-3-6-18(36)20(38)11-17)52-23(14-50-33-28(44)26(42)21(39)13-49-33)31(32)53-24(40)8-5-16-4-7-19(37)22(12-16)47-2/h3-8,11-12,15,21,23,25-39,41-46H,9-10,13-14H2,1-2H3/b8-5-/t15-,21-,23+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1
• InChIKey: RNIOTCRMLGGHMI-SESRLYTQSA-N
• XLogP: -2.25
• TPSA: 293.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.73
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	10
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 [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 163073028) is [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C\C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)ccc1O.

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

The InChIKey is RNIOTCRMLGGHMI-SESRLYTQSA-N. The full InChI is InChI=1S/C35H46O19/c1-15-25(41)27(43)29(45)35(51-15)54-32-30(46)34(48-10-9-17-3-6-18(36)20(38)11-17)52-23(14-50-33-28(44)26(42)21(39)13-49-33)31(32)53-24(40)8-5-16-4-7-19(37)22(12-16)47-2/h3-8,11-12,15,21,23,25-39,41-46H,9-10,13-14H2,1-2H3/b8-5-/t15-,21-,23+,25-,26+,27+,28+,29+,30+,31+,32+,33-,34+,35-/m0/s1.

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

[(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 770.73 g/mol, XLogP of -2.25, 13 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-3-yl] (Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 163073028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).