2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one

C27H28O14 — CID 102401706

About 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one (PubChem CID 102401706) has the molecular formula C27H28O14 and a molecular weight of 576.51 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
• PubChem CID: 102401706
• Molecular Formula: C27H28O14
• Molecular Weight: 576.51 g/mol
• Exact Mass: 576.15
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2C(=O)[C@@H](O)[C@@H](C)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H28O14/c1-8-20(34)22(36)26(41-27-23(37)21(35)19(33)9(2)39-27)25(38-8)18-14(31)6-13(30)17-15(32)7-16(40-24(17)18)10-3-4-11(28)12(29)5-10/h3-9,19-21,23,25-31,33-35,37H,1-2H3/t8-,9+,19+,20+,21-,23-,25+,26-,27+/m1/s1
• InChIKey: NILIUZQXMFPKPV-ZHYKTNOPSA-N
• XLogP: -0.12
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	576.51
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one (CID 102401706) is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one is C[C@@H]1O[C@@H](O[C@@H]2C(=O)[C@@H](O)[C@@H](C)O[C@H]2c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?

The InChIKey is NILIUZQXMFPKPV-ZHYKTNOPSA-N. The full InChI is InChI=1S/C27H28O14/c1-8-20(34)22(36)26(41-27-23(37)21(35)19(33)9(2)39-27)25(38-8)18-14(31)6-13(30)17-15(32)7-16(40-24(17)18)10-3-4-11(28)12(29)5-10/h3-9,19-21,23,25-31,33-35,37H,1-2H3/t8-,9+,19+,20+,21-,23-,25+,26-,27+/m1/s1.

What are the key properties of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one?

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one has a molecular weight of 576.51 g/mol, XLogP of -0.12, 4 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2S,3S,5S,6R)-5-hydroxy-6-methyl-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]chromen-4-one is sourced from PubChem (CID 102401706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).