[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate

C25H24O13 — CID 71663775

About [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 71663775) has the molecular formula C25H24O13 and a molecular weight of 532.45 g/mol. Its IUPAC name is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
• PubChem CID: 71663775
• Molecular Formula: C25H24O13
• Molecular Weight: 532.45 g/mol
• Exact Mass: 532.12
• IUPAC Name: [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C
• InChI: InChI=1S/C25H24O13/c1-9-21(35-10(2)26)20(33)24(36-11(3)27)25(34-9)38-23-19(32)18-16(31)7-13(28)8-17(18)37-22(23)12-4-5-14(29)15(30)6-12/h4-9,20-21,24-25,28-31,33H,1-3H3/t9-,20+,21-,24+,25-/m0/s1
• InChIKey: VOYVPNFACRTCKN-KGNQAMIBSA-N
• XLogP: 1.63
• TPSA: 202.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.45
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?

The IUPAC name of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate (CID 71663775) is [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate.

What is the SMILES notation for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?

The canonical SMILES for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C.

What is the InChIKey of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?

The InChIKey is VOYVPNFACRTCKN-KGNQAMIBSA-N. The full InChI is InChI=1S/C25H24O13/c1-9-21(35-10(2)26)20(33)24(36-11(3)27)25(34-9)38-23-19(32)18-16(31)7-13(28)8-17(18)37-22(23)12-4-5-14(29)15(30)6-12/h4-9,20-21,24-25,28-31,33H,1-3H3/t9-,20+,21-,24+,25-/m0/s1.

What are the key properties of [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate?

[(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 532.45 g/mol, XLogP of 1.63, 5 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R,6S)-5-acetyloxy-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 71663775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).