6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C26H28O15 — CID 163104503

About 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 163104503) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• PubChem CID: 163104503
• Molecular Formula: C26H28O15
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c(O)c12
• InChI: InChI=1S/C26H28O15/c27-6-15-19(33)22(36)25(41-26-23(37)20(34)16(7-28)40-26)24(39-15)18-12(32)5-14-17(21(18)35)11(31)4-13(38-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-37H,6-7H2/t15-,16-,19+,20-,22-,23+,24-,25+,26-/m0/s1
• InChIKey: IZCNQPPAAFCWIG-ZTCIWXRNSA-N
• XLogP: -1.74
• TPSA: 260.20 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.74
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

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 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The IUPAC name of 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 163104503) is 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

What is the SMILES notation for 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The canonical SMILES for 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O)c(O)c12.

What is the InChIKey of 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

The InChIKey is IZCNQPPAAFCWIG-ZTCIWXRNSA-N. The full InChI is InChI=1S/C26H28O15/c27-6-15-19(33)22(36)25(41-26-23(37)20(34)16(7-28)40-26)24(39-15)18-12(32)5-14-17(21(18)35)11(31)4-13(38-14)8-1-2-9(29)10(30)3-8/h1-5,15-16,19-20,22-30,32-37H,6-7H2/t15-,16-,19+,20-,22-,23+,24-,25+,26-/m0/s1.

What are the key properties of 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?

6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 580.50 g/mol, XLogP of -1.74, 6 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2S,3R,4S,5S,6S)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 163104503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).