[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C41H44O21 — CID 162959840

About [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162959840) has the molecular formula C41H44O21 and a molecular weight of 872.78 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 162959840
• Molecular Formula: C41H44O21
• Molecular Weight: 872.78 g/mol
• Exact Mass: 872.24
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C41H44O21/c1-16-28(47)32(51)34(53)39(57-16)58-21-12-22(44)27-24(13-21)59-36(18-5-9-20(43)10-6-18)37(31(27)50)61-41-38(29(48)23(45)14-56-41)62-40-35(54)33(52)30(49)25(60-40)15-55-26(46)11-4-17-2-7-19(42)8-3-17/h2-13,16,23,25,28-30,32-35,38-45,47-49,51-54H,14-15H2,1H3/b11-4+/t16-,23-,25+,28-,29-,30+,32+,33-,34+,35+,38-,39-,40-,41-/m0/s1
• InChIKey: AEXBYBXMXTZFMW-XOFRGECFSA-N
• XLogP: -1.31
• TPSA: 334.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.78
LogP ≤ 5	-1.31
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 162959840) is [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](COC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O.

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

The InChIKey is AEXBYBXMXTZFMW-XOFRGECFSA-N. The full InChI is InChI=1S/C41H44O21/c1-16-28(47)32(51)34(53)39(57-16)58-21-12-22(44)27-24(13-21)59-36(18-5-9-20(43)10-6-18)37(31(27)50)61-41-38(29(48)23(45)14-56-41)62-40-35(54)33(52)30(49)25(60-40)15-55-26(46)11-4-17-2-7-19(42)8-3-17/h2-13,16,23,25,28-30,32-35,38-45,47-49,51-54H,14-15H2,1H3/b11-4+/t16-,23-,25+,28-,29-,30+,32+,33-,34+,35+,38-,39-,40-,41-/m0/s1.

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

[(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 872.78 g/mol, XLogP of -1.31, 11 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2S,3S,4S,5S)-4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162959840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).