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

C27H30O16 — CID 163062784

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 163062784) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 163062784
• Molecular Formula: C27H30O16
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.15
• IUPAC Name: 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)C(O)[C@H]1O
• InChI: InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17+,18+,20?,21+,22-,23-,26+,27+/m1/s1
• InChIKey: OTUCXMIQUNROBJ-SYCMULMDSA-N
• XLogP: -2.04
• TPSA: 269.43 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	610.52
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 163062784) is 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

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

The canonical SMILES for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is C[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)C(O)[C@H]1O.

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

The InChIKey is OTUCXMIQUNROBJ-SYCMULMDSA-N. The full InChI is InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(39-8)40-10-5-13(31)16-14(6-10)41-24(9-2-3-11(29)12(30)4-9)25(19(16)34)43-27-23(38)21(36)18(33)15(7-28)42-27/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15-,17+,18+,20?,21+,22-,23-,26+,27+/m1/s1.

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

2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 610.52 g/mol, XLogP of -2.04, 6 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxyphenyl)-5-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 163062784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).