(2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C22H24O12 — CID 163160012

About (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163160012) has the molecular formula C22H24O12 and a molecular weight of 480.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 163160012
• Molecular Formula: C22H24O12
• Molecular Weight: 480.42 g/mol
• Exact Mass: 480.13
• IUPAC Name: (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: COc1cc(O)cc2c1C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(c1cc(O)c(O)c(O)c1)O2
• InChI: InChI=1S/C22H24O12/c1-31-13-4-9(24)5-14-10(13)6-15(21(32-14)8-2-11(25)17(27)12(26)3-8)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-30H,7H2,1H3/t16-,18-,19-,20-,21?,22-/m1/s1
• InChIKey: QPZPTACBLYNREV-ATOTVFMHSA-N
• XLogP: -0.19
• TPSA: 198.76 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163160012) is (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(O)cc2c1C=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C(c1cc(O)c(O)c(O)c1)O2.

What is the InChIKey of (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is QPZPTACBLYNREV-ATOTVFMHSA-N. The full InChI is InChI=1S/C22H24O12/c1-31-13-4-9(24)5-14-10(13)6-15(21(32-14)8-2-11(25)17(27)12(26)3-8)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-30H,7H2,1H3/t16-,18-,19-,20-,21?,22-/m1/s1.

What are the key properties of (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol?

(2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 480.42 g/mol, XLogP of -0.19, 5 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5S,6R)-2-[[7-hydroxy-5-methoxy-2-(3,4,5-trihydroxyphenyl)-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163160012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).