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

C26H28O15 — CID 124900147

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

4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one (PubChem CID 124900147) has the molecular formula C26H28O15 and a molecular weight of 580.50 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one.

Molecular Properties

• Compound Name: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
• PubChem CID: 124900147
• Molecular Formula: C26H28O15
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.14
• IUPAC Name: 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one
• SMILES: O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@H]3O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)cc2o1
• InChI: InChI=1S/C26H28O15/c27-10-4-15-19(11(6-18(31)39-15)9-1-2-12(28)13(29)3-9)16(5-10)40-26-24(36)22(34)21(33)17(41-26)8-38-25-23(35)20(32)14(30)7-37-25/h1-6,14,17,20-30,32-36H,7-8H2/t14-,17-,20+,21-,22+,23-,24-,25-,26-/m0/s1
• InChIKey: XSUATNGSAZMWRU-AFJUGJDKSA-N
• XLogP: -1.78
• TPSA: 249.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	580.50
LogP ≤ 5	-1.78
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'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one?

The IUPAC name of 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one (CID 124900147) is 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one.

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

The canonical SMILES for 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one is O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@H]3O[C@@H](CO[C@@H]4OC[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)cc2o1.

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

The InChIKey is XSUATNGSAZMWRU-AFJUGJDKSA-N. The full InChI is InChI=1S/C26H28O15/c27-10-4-15-19(11(6-18(31)39-15)9-1-2-12(28)13(29)3-9)16(5-10)40-26-24(36)22(34)21(33)17(41-26)8-38-25-23(35)20(32)14(30)7-37-25/h1-6,14,17,20-30,32-36H,7-8H2/t14-,17-,20+,21-,22+,23-,24-,25-,26-/m0/s1.

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

4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one has a molecular weight of 580.50 g/mol, XLogP of -1.78, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dihydroxyphenyl)-7-hydroxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one is sourced from PubChem (CID 124900147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).