[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

C23H28O11 — CID 101093539

About [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 101093539) has the molecular formula C23H28O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 101093539
• Molecular Formula: C23H28O11
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.16
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: C[C@@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C23H28O11/c1-11(2-3-12-4-6-14(24)7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,11,17,19-21,23-30H,2-3,10H2,1H3/t11-,17+,19+,20-,21+,23+/m0/s1
• InChIKey: DOLLUUJWXHAFRJ-YCVSVHTKSA-N
• XLogP: 0.51
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 101093539) is [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is C[C@@H](CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is DOLLUUJWXHAFRJ-YCVSVHTKSA-N. The full InChI is InChI=1S/C23H28O11/c1-11(2-3-12-4-6-14(24)7-5-12)33-23-21(30)20(29)19(28)17(34-23)10-32-22(31)13-8-15(25)18(27)16(26)9-13/h4-9,11,17,19-21,23-30H,2-3,10H2,1H3/t11-,17+,19+,20-,21+,23+/m0/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 480.47 g/mol, XLogP of 0.51, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 101093539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).