3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one

C21H22O11 — CID 91377096

About 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one

3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one (PubChem CID 91377096) has the molecular formula C21H22O11 and a molecular weight of 450.40 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one
• PubChem CID: 91377096
• Molecular Formula: C21H22O11
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.12
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1OO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C21H22O11/c22-9-17-18(27)19(28)20(29)21(30-17)32-31-16-8-11(23)3-4-12(16)13(24)5-1-10-2-6-14(25)15(26)7-10/h1-8,17-23,25-29H,9H2/t17-,18-,19+,20-,21+/m1/s1
• InChIKey: QKJXGRPUTHNHLI-ADAARDCZSA-N
• XLogP: -0.19
• TPSA: 186.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	450.40
LogP ≤ 5	-0.19
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one?

The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one (CID 91377096) is 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one?

The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one is O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1OO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one?

The InChIKey is QKJXGRPUTHNHLI-ADAARDCZSA-N. The full InChI is InChI=1S/C21H22O11/c22-9-17-18(27)19(28)20(29)21(30-17)32-31-16-8-11(23)3-4-12(16)13(24)5-1-10-2-6-14(25)15(26)7-10/h1-8,17-23,25-29H,9H2/t17-,18-,19+,20-,21+/m1/s1.

What are the key properties of 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one?

3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one has a molecular weight of 450.40 g/mol, XLogP of -0.19, 7 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxyphenyl)-1-[4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]peroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 91377096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).