(E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one

C20H22O8 — CID 130234862

About (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one

(E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one (PubChem CID 130234862) has the molecular formula C20H22O8 and a molecular weight of 390.39 g/mol. Its IUPAC name is (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one.

Molecular Properties

• Compound Name: (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one
• PubChem CID: 130234862
• Molecular Formula: C20H22O8
• Molecular Weight: 390.39 g/mol
• Exact Mass: 390.13
• IUPAC Name: (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one
• SMILES: CC(=O)/C=C/c1ccc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c2c1
• InChI: InChI=1S/C20H22O8/c1-10(22)2-3-11-4-5-12-7-13(8-15(23)14(12)6-11)27-20-19(26)18(25)17(24)16(9-21)28-20/h2-8,16-21,23-26H,9H2,1H3/b3-2+/t16?,17-,18?,19?,20-/m1/s1
• InChIKey: AUKBWGAXIHUEJL-OGIUIXFVSA-N
• XLogP: 0.33
• TPSA: 136.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.39
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one?

The IUPAC name of (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one (CID 130234862) is (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one.

What is the SMILES notation for (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one?

The canonical SMILES for (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one is CC(=O)/C=C/c1ccc2cc(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc(O)c2c1.

What is the InChIKey of (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one?

The InChIKey is AUKBWGAXIHUEJL-OGIUIXFVSA-N. The full InChI is InChI=1S/C20H22O8/c1-10(22)2-3-11-4-5-12-7-13(8-15(23)14(12)6-11)27-20-19(26)18(25)17(24)16(9-21)28-20/h2-8,16-21,23-26H,9H2,1H3/b3-2+/t16?,17-,18?,19?,20-/m1/s1.

What are the key properties of (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one?

(E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one has a molecular weight of 390.39 g/mol, XLogP of 0.33, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[8-hydroxy-6-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]but-3-en-2-one is sourced from PubChem (CID 130234862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).