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

C27H22O15 — CID 10303834

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

[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (PubChem CID 10303834) has the molecular formula C27H22O15 and a molecular weight of 586.46 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
• PubChem CID: 10303834
• Molecular Formula: C27H22O15
• Molecular Weight: 586.46 g/mol
• Exact Mass: 586.10
• IUPAC Name: [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1
• InChI: InChI=1S/C27H22O15/c28-11-6-14(31)19-17(7-11)40-24(9-1-2-12(29)13(30)3-9)25(22(19)36)42-27-23(37)21(35)18(41-27)8-39-26(38)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,27-35,37H,8H2/t18-,21+,23-,27+/m1/s1
• InChIKey: GZBROUOOAWUBQH-DBBXYYISSA-N
• XLogP: 1.08
• TPSA: 257.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.46
LogP ≤ 5	1.08
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'}

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate (CID 10303834) is [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1.

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

The InChIKey is GZBROUOOAWUBQH-DBBXYYISSA-N. The full InChI is InChI=1S/C27H22O15/c28-11-6-14(31)19-17(7-11)40-24(9-1-2-12(29)13(30)3-9)25(22(19)36)42-27-23(37)21(35)18(41-27)8-39-26(38)10-4-15(32)20(34)16(33)5-10/h1-7,18,21,23,27-35,37H,8H2/t18-,21+,23-,27+/m1/s1.

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

[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate has a molecular weight of 586.46 g/mol, XLogP of 1.08, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]methyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 10303834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).