5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

C34H42O20 — CID 162817021

About 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (PubChem CID 162817021) has the molecular formula C34H42O20 and a molecular weight of 770.69 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• PubChem CID: 162817021
• Molecular Formula: C34H42O20
• Molecular Weight: 770.69 g/mol
• Exact Mass: 770.23
• IUPAC Name: 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
• SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC4C[C@H](OC)O[C@@H]4CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C34H42O20/c1-46-16-5-12(3-4-14(16)37)31-32(26(41)23-15(38)6-13(36)7-18(23)51-31)54-34-30(45)28(43)25(40)21(53-34)11-49-33-29(44)27(42)24(39)20(52-33)10-48-17-8-22(47-2)50-19(17)9-35/h3-7,17,19-22,24-25,27-30,33-40,42-45H,8-11H2,1-2H3/t17?,19-,20-,21-,22-,24-,25-,27+,28+,29-,30-,33-,34+/m1/s1
• InChIKey: YEUJGUSDUCWKPR-REEZGRIUSA-N
• XLogP: -2.27
• TPSA: 306.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.69
LogP ≤ 5	-2.27
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The IUPAC name of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (CID 162817021) is 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC4C[C@H](OC)O[C@@H]4CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

The InChIKey is YEUJGUSDUCWKPR-REEZGRIUSA-N. The full InChI is InChI=1S/C34H42O20/c1-46-16-5-12(3-4-14(16)37)31-32(26(41)23-15(38)6-13(36)7-18(23)51-31)54-34-30(45)28(43)25(40)21(53-34)11-49-33-29(44)27(42)24(39)20(52-33)10-48-17-8-22(47-2)50-19(17)9-35/h3-7,17,19-22,24-25,27-30,33-40,42-45H,8-11H2,1-2H3/t17?,19-,20-,21-,22-,24-,25-,27+,28+,29-,30-,33-,34+/m1/s1.

What are the key properties of 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one?

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one has a molecular weight of 770.69 g/mol, XLogP of -2.27, 12 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,5R)-2-(hydroxymethyl)-5-methoxyoxolan-3-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162817021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).