(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

C21H24O11 — CID 24871934

About (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (PubChem CID 24871934) has the molecular formula C21H24O11 and a molecular weight of 452.41 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

Molecular Properties

• Compound Name: (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• PubChem CID: 24871934
• Molecular Formula: C21H24O11
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.13
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
• SMILES: OCC1OC(c2c(O)cc3c(c2O)CC(O)[C@H](c2ccc(O)c(O)c2)O3)C(O)C(O)C1O
• InChI: InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2/t12?,14?,17?,18?,19?,20-,21?/m0/s1
• InChIKey: PWMSPKVTJLJDDS-RBIKLOOPSA-N
• XLogP: -0.94
• TPSA: 200.53 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	9
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)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The IUPAC name of (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol (CID 24871934) is (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol.

What is the SMILES notation for (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The canonical SMILES for (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is OCC1OC(c2c(O)cc3c(c2O)CC(O)[C@H](c2ccc(O)c(O)c2)O3)C(O)C(O)C1O.

What is the InChIKey of (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

The InChIKey is PWMSPKVTJLJDDS-RBIKLOOPSA-N. The full InChI is InChI=1S/C21H24O11/c22-6-14-17(28)18(29)19(30)21(32-14)15-11(25)5-13-8(16(15)27)4-12(26)20(31-13)7-1-2-9(23)10(24)3-7/h1-3,5,12,14,17-30H,4,6H2/t12?,14?,17?,18?,19?,20-,21?/m0/s1.

What are the key properties of (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol?

(2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol has a molecular weight of 452.41 g/mol, XLogP of -0.94, 3 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(3,4-dihydroxyphenyl)-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3,4-dihydro-2H-chromene-3,5,7-triol is sourced from PubChem (CID 24871934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).