[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate

C25H24O12 — CID 154496167

About [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 154496167) has the molecular formula C25H24O12 and a molecular weight of 516.46 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
• PubChem CID: 154496167
• Molecular Formula: C25H24O12
• Molecular Weight: 516.46 g/mol
• Exact Mass: 516.13
• IUPAC Name: [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate
• SMILES: CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22+,23-,24+,25+/m0/s1
• InChIKey: RLRNEHZJFFGOEN-ULUWBBDRSA-N
• XLogP: 1.19
• TPSA: 182.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.46
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate?

The IUPAC name of [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 154496167) is [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate.

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

The canonical SMILES for [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)O[C@@H](CO)[C@@H](O)[C@@H]1OC(C)=O.

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

The InChIKey is RLRNEHZJFFGOEN-ULUWBBDRSA-N. The full InChI is InChI=1S/C25H24O12/c1-11(27)33-23-22(32)20(10-26)37-25(24(23)34-12(2)28)35-15-7-16(30)21-17(31)9-18(36-19(21)8-15)13-3-5-14(29)6-4-13/h3-9,20,22-26,29-30,32H,10H2,1-2H3/t20-,22+,23-,24+,25+/m0/s1.

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

[(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 516.46 g/mol, XLogP of 1.19, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6S)-3-acetyloxy-5-hydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 154496167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).