(2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid

C24H24O14 — CID 162791883

About (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid

(2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid (PubChem CID 162791883) has the molecular formula C24H24O14 and a molecular weight of 536.44 g/mol. Its IUPAC name is (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid
• PubChem CID: 162791883
• Molecular Formula: C24H24O14
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.12
• IUPAC Name: (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid
• SMILES: O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4CCCO)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O
• InChI: InChI=1S/C24H24O14/c25-5-1-2-9-6-10(26)3-4-11(9)13-7-12(27)16-14(36-13)8-15(17(28)18(16)29)37-23-21(31)24(34,35)20(30)19(38-23)22(32)33/h3-4,6-8,19-21,23,25-26,28-31,34-35H,1-2,5H2,(H,32,33)/t19-,20+,21-,23-/m0/s1
• InChIKey: UPPRMECRQIAULG-KGSLCBSSSA-N
• XLogP: -0.91
• TPSA: 247.81 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid (CID 162791883) is (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@H](Oc2cc3oc(-c4ccc(O)cc4CCCO)cc(=O)c3c(O)c2O)[C@H](O)C(O)(O)[C@@H]1O.

What is the InChIKey of (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid?

The InChIKey is UPPRMECRQIAULG-KGSLCBSSSA-N. The full InChI is InChI=1S/C24H24O14/c25-5-1-2-9-6-10(26)3-4-11(9)13-7-12(27)16-14(36-13)8-15(17(28)18(16)29)37-23-21(31)24(34,35)20(30)19(38-23)22(32)33/h3-4,6-8,19-21,23,25-26,28-31,34-35H,1-2,5H2,(H,32,33)/t19-,20+,21-,23-/m0/s1.

What are the key properties of (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid?

(2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid has a molecular weight of 536.44 g/mol, XLogP of -0.91, 7 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,5S,6R)-6-[5,6-dihydroxy-2-[4-hydroxy-2-(3-hydroxypropyl)phenyl]-4-oxochromen-7-yl]oxy-3,4,4,5-tetrahydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162791883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).