3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

C23H24O11 — CID 59848189

About 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (PubChem CID 59848189) has the molecular formula C23H24O11 and a molecular weight of 476.43 g/mol. Its IUPAC name is 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• PubChem CID: 59848189
• Molecular Formula: C23H24O11
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.13
• IUPAC Name: 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one
• SMILES: COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)ccc1O
• InChI: InChI=1S/C23H24O11/c1-9-16(8-24)33-23(20(30)18(9)28)34-22-19(29)17-13(27)6-11(25)7-15(17)32-21(22)10-3-4-12(26)14(5-10)31-2/h3-7,9,16,18,20,23-28,30H,8H2,1-2H3/t9-,16-,18+,20-,23-/m1/s1
• InChIKey: YTTAPZPMQZGWCD-QFPPIIFISA-N
• XLogP: 1.04
• TPSA: 179.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?

The IUPAC name of 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one (CID 59848189) is 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one.

What is the SMILES notation for 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?

The canonical SMILES for 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](CO)[C@@H](C)[C@H](O)[C@H]2O)ccc1O.

What is the InChIKey of 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?

The InChIKey is YTTAPZPMQZGWCD-QFPPIIFISA-N. The full InChI is InChI=1S/C23H24O11/c1-9-16(8-24)33-23(20(30)18(9)28)34-22-19(29)17-13(27)6-11(25)7-15(17)32-21(22)10-3-4-12(26)14(5-10)31-2/h3-7,9,16,18,20,23-28,30H,8H2,1-2H3/t9-,16-,18+,20-,23-/m1/s1.

What are the key properties of 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one?

3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one has a molecular weight of 476.43 g/mol, XLogP of 1.04, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R,4S,5S,6S)-3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one is sourced from PubChem (CID 59848189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).