2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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

C33H40O20 — CID 162886964

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 162886964) has the molecular formula C33H40O20 and a molecular weight of 756.66 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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: 162886964
• Molecular Formula: C33H40O20
• Molecular Weight: 756.66 g/mol
• Exact Mass: 756.21
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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: CO[C@H]1CC(OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O1
• InChI: InChI=1S/C33H40O20/c1-46-21-7-16(18(8-34)49-21)47-9-19-23(39)26(42)28(44)32(51-19)48-10-20-24(40)27(43)29(45)33(52-20)53-31-25(41)22-15(38)5-12(35)6-17(22)50-30(31)11-2-3-13(36)14(37)4-11/h2-6,16,18-21,23-24,26-29,32-40,42-45H,7-10H2,1H3/t16?,18-,19-,20-,21-,23-,24-,26+,27+,28-,29-,32-,33+/m1/s1
• InChIKey: HXTPBDNXWBPPSE-ZPNLUCNASA-N
• XLogP: -2.57
• TPSA: 317.35 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.66
LogP ≤ 5	-2.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 162886964) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 CO[C@H]1CC(OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](CO)O1.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 HXTPBDNXWBPPSE-ZPNLUCNASA-N. The full InChI is InChI=1S/C33H40O20/c1-46-21-7-16(18(8-34)49-21)47-9-19-23(39)26(42)28(44)32(51-19)48-10-20-24(40)27(43)29(45)33(52-20)53-31-25(41)22-15(38)5-12(35)6-17(22)50-30(31)11-2-3-13(36)14(37)4-11/h2-6,16,18-21,23-24,26-29,32-40,42-45H,7-10H2,1H3/t16?,18-,19-,20-,21-,23-,24-,26+,27+,28-,29-,32-,33+/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 756.66 g/mol, XLogP of -2.57, 11 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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 162886964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).