(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

C21H22O10 — CID 163104835

About (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one

(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (PubChem CID 163104835) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
• PubChem CID: 163104835
• Molecular Formula: C21H22O10
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one
• SMILES: O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H22O10/c22-7-15-17(27)18(28)19(29)21(31-15)16-11(24)4-2-9-12(25)6-14(30-20(9)16)8-1-3-10(23)13(26)5-8/h1-5,14-15,17-19,21-24,26-29H,6-7H2/t14-,15+,17-,18-,19+,21-/m0/s1
• InChIKey: LCNHZAAYBQWOCS-QSKLSLQMSA-N
• XLogP: 0.02
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one (CID 163104835) is (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

The InChIKey is LCNHZAAYBQWOCS-QSKLSLQMSA-N. The full InChI is InChI=1S/C21H22O10/c22-7-15-17(27)18(28)19(29)21(31-15)16-11(24)4-2-9-12(25)6-14(30-20(9)16)8-1-3-10(23)13(26)5-8/h1-5,14-15,17-19,21-24,26-29H,6-7H2/t14-,15+,17-,18-,19+,21-/m0/s1.

What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one?

(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one has a molecular weight of 434.40 g/mol, XLogP of 0.02, 3 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-8-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163104835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).