2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one

C27H30O15 — CID 90000166

About 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (PubChem CID 90000166) has the molecular formula C27H30O15 and a molecular weight of 594.52 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• PubChem CID: 90000166
• Molecular Formula: C27H30O15
• Molecular Weight: 594.52 g/mol
• Exact Mass: 594.16
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one
• SMILES: C[C@H]1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4O[C@H](C)[C@@H](O)C(O)[C@@H]4O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20?,21+,22+,23+,26?,27?/m1/s1
• InChIKey: GXLQUHPXGLZNGE-RGJWQZMJSA-N
• XLogP: -1.01
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	594.52
LogP ≤ 5	-1.01
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)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (CID 90000166) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one is C[C@H]1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4O[C@H](C)[C@@H](O)C(O)[C@@H]4O)cc(O)c3c2=O)[C@@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is GXLQUHPXGLZNGE-RGJWQZMJSA-N. The full InChI is InChI=1S/C27H30O15/c1-8-17(31)20(34)22(36)26(38-8)40-11-6-14(30)16-15(7-11)41-24(10-3-4-12(28)13(29)5-10)25(19(16)33)42-27-23(37)21(35)18(32)9(2)39-27/h3-9,17-18,20-23,26-32,34-37H,1-2H3/t8-,9-,17-,18-,20?,21+,22+,23+,26?,27?/m1/s1.

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one has a molecular weight of 594.52 g/mol, XLogP of -1.01, 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)-5-hydroxy-3,7-bis[[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one is sourced from PubChem (CID 90000166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).