[(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C35H34O19 — CID 162877754

About [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162877754) has the molecular formula C35H34O19 and a molecular weight of 758.64 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162877754
• Molecular Formula: C35H34O19
• Molecular Weight: 758.64 g/mol
• Exact Mass: 758.17
• IUPAC Name: [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@@H]2O)OC[C@H](O)[C@H]1O
• InChI: InChI=1S/C35H34O19/c36-15-9-20(41)25-22(10-15)51-31(14-3-5-17(38)19(40)8-14)32(28(25)46)54-34-30(48)29(47)27(45)23(52-34)12-50-35-33(26(44)21(42)11-49-35)53-24(43)6-2-13-1-4-16(37)18(39)7-13/h1-10,21,23,26-27,29-30,33-42,44-45,47-48H,11-12H2/b6-2+/t21-,23+,26+,27+,29+,30+,33+,34-,35-/m0/s1
• InChIKey: PVBWGKHXCFEXOO-VYGLJRCXSA-N
• XLogP: -0.40
• TPSA: 315.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	758.64
LogP ≤ 5	-0.40
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,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162877754) is [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@H](O)[C@@H]2O)OC[C@H](O)[C@H]1O.

What is the InChIKey of [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is PVBWGKHXCFEXOO-VYGLJRCXSA-N. The full InChI is InChI=1S/C35H34O19/c36-15-9-20(41)25-22(10-15)51-31(14-3-5-17(38)19(40)8-14)32(28(25)46)54-34-30(48)29(47)27(45)23(52-34)12-50-35-33(26(44)21(42)11-49-35)53-24(43)6-2-13-1-4-16(37)18(39)7-13/h1-10,21,23,26-27,29-30,33-42,44-45,47-48H,11-12H2/b6-2+/t21-,23+,26+,27+,29+,30+,33+,34-,35-/m0/s1.

What are the key properties of [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 758.64 g/mol, XLogP of -0.40, 9 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-2-[[(2R,3S,4R,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162877754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).