2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one

C26H28O15 — CID 163094425

About 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one

2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one (PubChem CID 163094425) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• PubChem CID: 163094425
• Molecular Formula: C26H28O15
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20-,21-,24-,25-,26+/m0/s1
• InChIKey: IKTXLMAFUIXYTI-XOCATRSDSA-N
• XLogP: -1.05
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.05
H-Bond Donors ≤ 5	9
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 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one (CID 163094425) is 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one is C[C@@H]1O[C@@H](O[C@@H]2[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O.

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

The InChIKey is IKTXLMAFUIXYTI-XOCATRSDSA-N. The full InChI is InChI=1S/C26H28O15/c1-8-17(32)20(35)21(36)25(38-8)41-24-18(33)14(31)7-37-26(24)40-23-19(34)16-13(30)5-10(27)6-15(16)39-22(23)9-2-3-11(28)12(29)4-9/h2-6,8,14,17-18,20-21,24-33,35-36H,7H2,1H3/t8-,14-,17-,18-,20-,21-,24-,25-,26+/m0/s1.

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

2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one has a molecular weight of 580.50 g/mol, XLogP of -1.05, 5 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-3-[(2R,3S,4S,5S)-4,5-dihydroxy-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 163094425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).