3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

C24H22O14 — CID 102463143

About 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid

3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (PubChem CID 102463143) has the molecular formula C24H22O14 and a molecular weight of 534.43 g/mol. Its IUPAC name is 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• PubChem CID: 102463143
• Molecular Formula: C24H22O14
• Molecular Weight: 534.43 g/mol
• Exact Mass: 534.10
• IUPAC Name: 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES: O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C24H22O14/c25-12-2-1-9(3-13(12)26)11-7-35-15-5-10(4-14(27)19(15)20(11)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29)/t16-,21-,22+,23-,24-/m1/s1
• InChIKey: YMKBDPAXCTWFFC-RSEYPYQYSA-N
• XLogP: -0.22
• TPSA: 233.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.43
LogP ≤ 5	-0.22
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The IUPAC name of 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid (CID 102463143) is 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid.

What is the SMILES notation for 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The canonical SMILES for 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

The InChIKey is YMKBDPAXCTWFFC-RSEYPYQYSA-N. The full InChI is InChI=1S/C24H22O14/c25-12-2-1-9(3-13(12)26)11-7-35-15-5-10(4-14(27)19(15)20(11)31)37-24-23(34)22(33)21(32)16(38-24)8-36-18(30)6-17(28)29/h1-5,7,16,21-27,32-34H,6,8H2,(H,28,29)/t16-,21-,22+,23-,24-/m1/s1.

What are the key properties of 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid?

3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid has a molecular weight of 534.43 g/mol, XLogP of -0.22, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S,4S,5R,6S)-6-[3-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxochromen-7-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid is sourced from PubChem (CID 102463143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).