(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

C22H24O11 — CID 162967577

About (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one

(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 162967577) has the molecular formula C22H24O11 and a molecular weight of 464.42 g/mol. Its IUPAC name is (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 162967577
• Molecular Formula: C22H24O11
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.13
• IUPAC Name: (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O
• InChI: InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19-,20-,21+,22-/m0/s1
• InChIKey: CTEWBRLWRVXKPE-WQWNGQRRSA-N
• XLogP: -0.74
• TPSA: 175.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The IUPAC name of (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (CID 162967577) is (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The canonical SMILES for (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is COc1cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O.

What is the InChIKey of (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

The InChIKey is CTEWBRLWRVXKPE-WQWNGQRRSA-N. The full InChI is InChI=1S/C22H24O11/c1-30-11-6-12-15(17(26)19(28)21(31-12)9-2-4-10(24)5-3-9)13(7-11)32-22-20(29)18(27)16(25)14(8-23)33-22/h2-7,14,16,18-25,27-29H,8H2,1H3/t14-,16-,18+,19-,20-,21+,22-/m0/s1.

What are the key properties of (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one?

(2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 464.42 g/mol, XLogP of -0.74, 5 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R)-3-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-5-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162967577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).