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

C28H24O16 — CID 102150095

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

[(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate (PubChem CID 102150095) has the molecular formula C28H24O16 and a molecular weight of 616.48 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

• Compound Name: [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate
• PubChem CID: 102150095
• Molecular Formula: C28H24O16
• Molecular Weight: 616.48 g/mol
• Exact Mass: 616.11
• IUPAC Name: [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate
• SMILES: O=C(OC[C@@H](O)[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/C28H24O16/c29-11-6-14(32)19-18(7-11)42-24(9-1-2-12(30)13(31)3-9)26(21(19)37)44-28-23(39)22(38)25(43-28)17(35)8-41-27(40)10-4-15(33)20(36)16(34)5-10/h1-7,17,22-23,25,28-36,38-39H,8H2/t17-,22-,23-,25-,28+/m1/s1
• InChIKey: GLDDDEGKBNGMOH-CMRIOWGISA-N
• XLogP: 0.44
• TPSA: 277.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	616.48
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	16

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

The IUPAC name of [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate (CID 102150095) is [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate.

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

The canonical SMILES for [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate is O=C(OC[C@@H](O)[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)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate?

The InChIKey is GLDDDEGKBNGMOH-CMRIOWGISA-N. The full InChI is InChI=1S/C28H24O16/c29-11-6-14(32)19-18(7-11)42-24(9-1-2-12(30)13(31)3-9)26(21(19)37)44-28-23(39)22(38)25(43-28)17(35)8-41-27(40)10-4-15(33)20(36)16(34)5-10/h1-7,17,22-23,25,28-36,38-39H,8H2/t17-,22-,23-,25-,28+/m1/s1.

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

[(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 616.48 g/mol, XLogP of 0.44, 7 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(2R,3R,4R,5S)-5-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 102150095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).