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

C21H22O11 — CID 163033630

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

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one (PubChem CID 163033630) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one
• PubChem CID: 163033630
• Molecular Formula: C21H22O11
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one
• SMILES: O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)cc(O)c21
• InChI: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(21(29)32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
• InChIKey: ICUXFUQTKUSIFH-SFTVRKLSSA-N
• XLogP: -0.31
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	-0.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one (CID 163033630) is (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one.

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

The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one is O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3O)cc(O)c21.

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

The InChIKey is ICUXFUQTKUSIFH-SFTVRKLSSA-N. The full InChI is InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(21(29)32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1.

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

(2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one has a molecular weight of 450.40 g/mol, XLogP of -0.31, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-2,3-dihydrochromen-4-one is sourced from PubChem (CID 163033630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).