[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C51H52O26 — CID 163187063

About [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 163187063) has the molecular formula C51H52O26 and a molecular weight of 1080.95 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• PubChem CID: 163187063
• Molecular Formula: C51H52O26
• Molecular Weight: 1080.95 g/mol
• Exact Mass: 1080.27
• IUPAC Name: [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc4c(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(=O)cc-4oc3-c3ccc(O)cc3)O[C@@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-5-7-24(53)8-6-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-4-22-2-10-28(56)30(58)14-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-3-21-1-9-27(55)29(57)13-21/h1-17,34-36,39-46,48-53,55-58,61-68H,18-20H2/t34-,35-,36-,39+,40+,41+,42-,43-,44-,45+,46+,48-,49+,50-,51+/m0/s1
• InChIKey: LNYAEDAEYZAMDO-PNTPFYOESA-N
• XLogP: -1.35
• TPSA: 421.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1080.95
LogP ≤ 5	-1.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	26

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,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 163187063) is [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

What is the SMILES notation for [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The canonical SMILES for [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)c(O)c1)OC[C@@H]1O[C@@H](O[C@@H]2[C@H](Oc3cc4c(O[C@@H]5O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(=O)cc-4oc3-c3ccc(O)cc3)O[C@@H](COC(=O)C=Cc3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

The InChIKey is LNYAEDAEYZAMDO-PNTPFYOESA-N. The full InChI is InChI=1S/C51H52O26/c52-18-34-39(61)42(64)45(67)49(74-34)72-32-16-25(54)15-31-26(32)17-33(47(71-31)23-5-7-24(53)8-6-23)73-51-48(44(66)41(63)36(76-51)20-70-38(60)12-4-22-2-10-28(56)30(58)14-22)77-50-46(68)43(65)40(62)35(75-50)19-69-37(59)11-3-21-1-9-27(55)29(57)13-21/h1-17,34-36,39-46,48-53,55-58,61-68H,18-20H2/t34-,35-,36-,39+,40+,41+,42-,43-,44-,45+,46+,48-,49+,50-,51+/m0/s1.

What are the key properties of [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?

[(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 1080.95 g/mol, XLogP of -1.35, 16 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4S,5R,6S)-6-[(2S,3S,4S,5S,6S)-6-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxymethyl]-4,5-dihydroxy-2-[2-(4-hydroxyphenyl)-7-oxo-5-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 163187063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).