[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C42H46O22 — CID 101263039

About [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 101263039) has the molecular formula C42H46O22 and a molecular weight of 902.81 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• PubChem CID: 101263039
• Molecular Formula: C42H46O22
• Molecular Weight: 902.81 g/mol
• Exact Mass: 902.25
• IUPAC Name: [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
• SMILES: COc1cc(-c2oc3cc(=O)cc(O)c-3cc2OC2O[C@H](CO)[C@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C42H46O22/c1-56-25-10-18(5-8-22(25)47)37-26(13-21-23(48)11-20(46)12-24(21)58-37)59-40-35(54)32(51)38(27(14-43)60-40)64-42-36(55)33(52)39(28(15-44)61-42)63-41-34(53)31(50)29(62-41)16-57-30(49)9-4-17-2-6-19(45)7-3-17/h2-13,27-29,31-36,38-45,47-48,50-55H,14-16H2,1H3/t27-,28-,29-,31+,32-,33-,34-,35-,36-,38+,39-,40?,41+,42?/m1/s1
• InChIKey: DOJYEKKOZNPRHX-NYXMMYMVSA-N
• XLogP: -1.73
• TPSA: 343.65 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.81
LogP ≤ 5	-1.73
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?

The IUPAC name of [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 101263039) is [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is COc1cc(-c2oc3cc(=O)cc(O)c-3cc2OC2O[C@H](CO)[C@H](OC3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](COC(=O)C=Cc5ccc(O)cc5)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)ccc1O.

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

The InChIKey is DOJYEKKOZNPRHX-NYXMMYMVSA-N. The full InChI is InChI=1S/C42H46O22/c1-56-25-10-18(5-8-22(25)47)37-26(13-21-23(48)11-20(46)12-24(21)58-37)59-40-35(54)32(51)38(27(14-43)60-40)64-42-36(55)33(52)39(28(15-44)61-42)63-41-34(53)31(50)29(62-41)16-57-30(49)9-4-17-2-6-19(45)7-3-17/h2-13,27-29,31-36,38-45,47-48,50-55H,14-16H2,1H3/t27-,28-,29-,31+,32-,33-,34-,35-,36-,38+,39-,40?,41+,42?/m1/s1.

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

[(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 902.81 g/mol, XLogP of -1.73, 14 rotatable bonds, 11 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[(2R,3S,4R,5R)-6-[(2R,3R,4R,5R)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-oxochromen-3-yl]oxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 101263039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).