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

C21H22O9 — CID 163071768

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

1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (PubChem CID 163071768) has the molecular formula C21H22O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• PubChem CID: 163071768
• Molecular Formula: C21H22O9
• Molecular Weight: 418.40 g/mol
• Exact Mass: 418.13
• IUPAC Name: 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
• SMILES: O=C(C=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(O)cc1O
• InChI: InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/t17-,18+,19+,20+,21+/m0/s1
• InChIKey: YNWXJFQOCHMPCK-SRHPJPHMSA-N
• XLogP: 0.17
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.40
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one (CID 163071768) is 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one.

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

The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is O=C(C=Cc1ccc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccc(O)cc1O.

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

The InChIKey is YNWXJFQOCHMPCK-SRHPJPHMSA-N. The full InChI is InChI=1S/C21H22O9/c22-10-17-18(26)19(27)20(28)21(30-17)29-13-5-1-11(2-6-13)3-8-15(24)14-7-4-12(23)9-16(14)25/h1-9,17-23,25-28H,10H2/t17-,18+,19+,20+,21+/m0/s1.

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

1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one has a molecular weight of 418.40 g/mol, XLogP of 0.17, 6 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dihydroxyphenyl)-3-[4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 163071768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).