[(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C39H40O20 — CID 162988985

About [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162988985) has the molecular formula C39H40O20 and a molecular weight of 828.73 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 162988985
• Molecular Formula: C39H40O20
• Molecular Weight: 828.73 g/mol
• Exact Mass: 828.21
• IUPAC Name: [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C\c4ccc(O)c(O)c4)cc3o2)ccc1O
• InChI: InChI=1S/C39H40O20/c1-16(41)53-15-29-33(49)35(51)36(58-30(47)8-4-17-3-6-20(42)22(44)9-17)39(57-29)59-37-34(50)32(48)28(14-40)56-38(37)54-19-11-23(45)31-24(46)13-25(55-27(31)12-19)18-5-7-21(43)26(10-18)52-2/h3-13,28-29,32-40,42-45,48-51H,14-15H2,1-2H3/b8-4-/t28-,29-,32+,33+,34-,35-,36+,37+,38+,39+/m0/s1
• InChIKey: RQZVPWREYYDWOS-YOKLJAGESA-N
• XLogP: 0.13
• TPSA: 311.03 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	828.73
LogP ≤ 5	0.13
H-Bond Donors ≤ 5	9
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 [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162988985) is [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]4OC(=O)/C=C\c4ccc(O)c(O)c4)cc3o2)ccc1O.

What is the InChIKey of [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is RQZVPWREYYDWOS-YOKLJAGESA-N. The full InChI is InChI=1S/C39H40O20/c1-16(41)53-15-29-33(49)35(51)36(58-30(47)8-4-17-3-6-20(42)22(44)9-17)39(57-29)59-37-34(50)32(48)28(14-40)56-38(37)54-19-11-23(45)31-24(46)13-25(55-27(31)12-19)18-5-7-21(43)26(10-18)52-2/h3-13,28-29,32-40,42-45,48-51H,14-15H2,1-2H3/b8-4-/t28-,29-,32+,33+,34-,35-,36+,37+,38+,39+/m0/s1.

What are the key properties of [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 828.73 g/mol, XLogP of 0.13, 12 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6S)-6-(acetyloxymethyl)-2-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl] (Z)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162988985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).