(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C20H22O10 — CID 102360730

About (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 102360730) has the molecular formula C20H22O10 and a molecular weight of 422.39 g/mol. Its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 102360730
• Molecular Formula: C20H22O10
• Molecular Weight: 422.39 g/mol
• Exact Mass: 422.12
• IUPAC Name: (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: Oc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2O)cc1O
• InChI: InChI=1S/C20H22O10/c21-9-2-1-7(3-11(9)23)18-13(25)4-8-10(22)5-12(24)15(19(8)30-18)20-17(28)16(27)14(26)6-29-20/h1-3,5,13-14,16-18,20-28H,4,6H2/t13-,14+,16-,17+,18+,20-/m0/s1
• InChIKey: KSXMZJPPJSRTDJ-KCKUPIAKSA-N
• XLogP: -0.30
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.39
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	8
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 (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 102360730) is (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is Oc1ccc([C@H]2Oc3c(c(O)cc(O)c3[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C[C@@H]2O)cc1O.

What is the InChIKey of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is KSXMZJPPJSRTDJ-KCKUPIAKSA-N. The full InChI is InChI=1S/C20H22O10/c21-9-2-1-7(3-11(9)23)18-13(25)4-8-10(22)5-12(24)15(19(8)30-18)20-17(28)16(27)14(26)6-29-20/h1-3,5,13-14,16-18,20-28H,4,6H2/t13-,14+,16-,17+,18+,20-/m0/s1.

What are the key properties of (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 422.39 g/mol, XLogP of -0.30, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S)-2-(3,4-dihydroxyphenyl)-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 102360730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).