[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C28H26O14 — CID 163020605

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 163020605) has the molecular formula C28H26O14 and a molecular weight of 586.50 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 163020605
• Molecular Formula: C28H26O14
• Molecular Weight: 586.50 g/mol
• Exact Mass: 586.13
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21-,24-,25+,26-,28-/m1/s1
• InChIKey: UNTKZTADYPALEE-ZTMQWZOXSA-N
• XLogP: 0.96
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.50
LogP ≤ 5	0.96
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 [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 163020605) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)CC3=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is UNTKZTADYPALEE-ZTMQWZOXSA-N. The full InChI is InChI=1S/C28H26O14/c29-13-3-1-11(2-4-13)19-9-16(31)22-15(30)7-14(8-20(22)41-19)40-28-26(37)25(36)24(35)21(42-28)10-39-27(38)12-5-17(32)23(34)18(33)6-12/h1-8,19,21,24-26,28-30,32-37H,9-10H2/t19-,21-,24-,25+,26-,28-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 586.50 g/mol, XLogP of 0.96, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 163020605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).