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

C21H22O10 — CID 162871189

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

3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 162871189) has the molecular formula C21H22O10 and a molecular weight of 434.40 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• PubChem CID: 162871189
• Molecular Formula: C21H22O10
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.12
• IUPAC Name: 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O
• InChI: InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/t17-,18-,19+,20-,21+/m1/s1
• InChIKey: QMVODIKHHIRSGI-ADAARDCZSA-N
• XLogP: -0.12
• TPSA: 177.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.40
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

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

The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (CID 162871189) is 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O.

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

The InChIKey is QMVODIKHHIRSGI-ADAARDCZSA-N. The full InChI is InChI=1S/C21H22O10/c22-9-17-18(27)19(28)20(29)21(31-17)30-11-3-4-12(15(25)8-11)13(23)5-1-10-2-6-14(24)16(26)7-10/h1-8,17-22,24-29H,9H2/t17-,18-,19+,20-,21+/m1/s1.

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

3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 434.40 g/mol, XLogP of -0.12, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dihydroxyphenyl)-1-[2-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 162871189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).