[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate

C28H24O13 — CID 163184122

About [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate (PubChem CID 163184122) has the molecular formula C28H24O13 and a molecular weight of 568.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
• PubChem CID: 163184122
• Molecular Formula: C28H24O13
• Molecular Weight: 568.49 g/mol
• Exact Mass: 568.12
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate
• SMILES: O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1
• InChI: InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)20-10-19(33)23-18(32)8-15(9-21(23)40-20)39-28-26(36)25(35)24(34)22(41-28)11-38-27(37)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2/t22-,24-,25+,26-,28-/m1/s1
• InChIKey: VXJALOUMGIURLW-HOZVGSINSA-N
• XLogP: 1.33
• TPSA: 216.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.49
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate (CID 163184122) is [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate is O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?

The InChIKey is VXJALOUMGIURLW-HOZVGSINSA-N. The full InChI is InChI=1S/C28H24O13/c29-14-4-1-12(2-5-14)20-10-19(33)23-18(32)8-15(9-21(23)40-20)39-28-26(36)25(35)24(34)22(41-28)11-38-27(37)13-3-6-16(30)17(31)7-13/h1-10,22,24-26,28-32,34-36H,11H2/t22-,24-,25+,26-,28-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate?

[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate has a molecular weight of 568.49 g/mol, XLogP of 1.33, 6 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl 3,4-dihydroxybenzoate is sourced from PubChem (CID 163184122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).