(2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one

C21H24O12 — CID 162808213

About (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one

(2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one (PubChem CID 162808213) has the molecular formula C21H24O12 and a molecular weight of 468.41 g/mol. Its IUPAC name is (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one
• PubChem CID: 162808213
• Molecular Formula: C21H24O12
• Molecular Weight: 468.41 g/mol
• Exact Mass: 468.13
• IUPAC Name: (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one
• SMILES: O=C(c1ccc(O)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O)[C@H](O)Cc1ccc(O)c(O)c1
• InChI: InChI=1S/C21H24O12/c22-7-14-17(29)18(30)19(31)21(32-14)33-20-11(24)4-2-9(16(20)28)15(27)13(26)6-8-1-3-10(23)12(25)5-8/h1-5,13-14,17-19,21-26,28-31H,6-7H2/t13-,14+,17-,18-,19-,21-/m1/s1
• InChIKey: AWIHQVHQMCMMHE-TUIUEMMQSA-N
• XLogP: -1.53
• TPSA: 217.60 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	-1.53
H-Bond Donors ≤ 5	9
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 (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one?

The IUPAC name of (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one (CID 162808213) is (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one?

The canonical SMILES for (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one is O=C(c1ccc(O)c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1O)[C@H](O)Cc1ccc(O)c(O)c1.

What is the InChIKey of (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one?

The InChIKey is AWIHQVHQMCMMHE-TUIUEMMQSA-N. The full InChI is InChI=1S/C21H24O12/c22-7-14-17(29)18(30)19(31)21(32-14)33-20-11(24)4-2-9(16(20)28)15(27)13(26)6-8-1-3-10(23)12(25)5-8/h1-5,13-14,17-19,21-26,28-31H,6-7H2/t13-,14+,17-,18-,19-,21-/m1/s1.

What are the key properties of (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one?

(2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one has a molecular weight of 468.41 g/mol, XLogP of -1.53, 7 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(3,4-dihydroxyphenyl)-1-[2,4-dihydroxy-3-[(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-hydroxypropan-1-one is sourced from PubChem (CID 162808213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).