2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

C27H30O16 — CID 162888167

About 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (PubChem CID 162888167) has the molecular formula C27H30O16 and a molecular weight of 610.52 g/mol. Its IUPAC name is 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

Molecular Properties

• Compound Name: 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• PubChem CID: 162888167
• Molecular Formula: C27H30O16
• Molecular Weight: 610.52 g/mol
• Exact Mass: 610.15
• IUPAC Name: 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES: COc1c(-c2cc(O)c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c2c1=O
• InChI: InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)27(40-8)41-10-5-11(28)16-14(6-10)42-24(25(38-2)20(16)34)9-3-12(29)18(32)15(4-9)43-26-22(36)19(33)13(30)7-39-26/h3-6,8,13,17,19,21-23,26-33,35-37H,7H2,1-2H3/t8-,13+,17-,19-,21+,22+,23+,26-,27-/m0/s1
• InChIKey: XUODXXPNIHABKE-ICQHLDGZSA-N
• XLogP: -1.39
• TPSA: 258.43 Ų
• H-Bond Donors: 9
• 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	-1.39
H-Bond Donors ≤ 5	9
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-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The IUPAC name of 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (CID 162888167) is 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one.

What is the SMILES notation for 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The canonical SMILES for 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is COc1c(-c2cc(O)c(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc(O)c2c1=O.

What is the InChIKey of 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

The InChIKey is XUODXXPNIHABKE-ICQHLDGZSA-N. The full InChI is InChI=1S/C27H30O16/c1-8-17(31)21(35)23(37)27(40-8)41-10-5-11(28)16-14(6-10)42-24(25(38-2)20(16)34)9-3-12(29)18(32)15(4-9)43-26-22(36)19(33)13(30)7-39-26/h3-6,8,13,17,19,21-23,26-33,35-37H,7H2,1-2H3/t8-,13+,17-,19-,21+,22+,23+,26-,27-/m0/s1.

What are the key properties of 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one?

2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one has a molecular weight of 610.52 g/mol, XLogP of -1.39, 6 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-5-hydroxy-3-methoxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one is sourced from PubChem (CID 162888167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).