[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

C27H22O14 — CID 11261607

About [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 11261607) has the molecular formula C27H22O14 and a molecular weight of 570.46 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 11261607
• Molecular Formula: C27H22O14
• Molecular Weight: 570.46 g/mol
• Exact Mass: 570.10
• IUPAC Name: [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C27H22O14/c28-12-3-1-10(2-4-12)24-25(22(35)19-14(30)7-13(29)8-17(19)39-24)41-27-23(36)21(34)18(40-27)9-38-26(37)11-5-15(31)20(33)16(32)6-11/h1-8,18,21,23,27-34,36H,9H2/t18-,21-,23+,27-/m0/s1
• InChIKey: KBPZGUFFGQEGLH-GABSKDJNSA-N
• XLogP: 1.38
• TPSA: 236.81 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	1.38
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 [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The IUPAC name of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 11261607) is [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

What is the SMILES notation for [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The canonical SMILES for [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate is O=C(OC[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1.

What is the InChIKey of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

The InChIKey is KBPZGUFFGQEGLH-GABSKDJNSA-N. The full InChI is InChI=1S/C27H22O14/c28-12-3-1-10(2-4-12)24-25(22(35)19-14(30)7-13(29)8-17(19)39-24)41-27-23(36)21(34)18(40-27)9-38-26(37)11-5-15(31)20(33)16(32)6-11/h1-8,18,21,23,27-34,36H,9H2/t18-,21-,23+,27-/m0/s1.

What are the key properties of [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate?

[(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 570.46 g/mol, XLogP of 1.38, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-5-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 11261607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).