[(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate

C24H30O11 — CID 163058493

About [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate

[(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate (PubChem CID 163058493) has the molecular formula C24H30O11 and a molecular weight of 494.49 g/mol. Its IUPAC name is [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate.

Molecular Properties

• Compound Name: [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate
• PubChem CID: 163058493
• Molecular Formula: C24H30O11
• Molecular Weight: 494.49 g/mol
• Exact Mass: 494.18
• IUPAC Name: [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate
• SMILES: C=C/C=C(C=C)/C=C\C(=O)O[C@H]1[C@@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2[C@]2(CO)O[C@H]12
• InChI: InChI=1S/C24H30O11/c1-3-5-12(4-2)6-7-15(27)33-20-13-8-9-31-22(16(13)24(11-26)21(20)35-24)34-23-19(30)18(29)17(28)14(10-25)32-23/h3-9,13-14,16-23,25-26,28-30H,1-2,10-11H2/b7-6-,12-5+/t13-,14-,16+,17-,18-,19-,20+,21-,22-,23+,24+/m1/s1
• InChIKey: APDCSTYYKSBVJD-MHJCJJOGSA-N
• XLogP: -1.18
• TPSA: 167.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.49
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate?

The IUPAC name of [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate (CID 163058493) is [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate.

What is the SMILES notation for [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate?

The canonical SMILES for [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate is C=C/C=C(C=C)/C=C\C(=O)O[C@H]1[C@@H]2C=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)[C@H]2[C@]2(CO)O[C@H]12.

What is the InChIKey of [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate?

The InChIKey is APDCSTYYKSBVJD-MHJCJJOGSA-N. The full InChI is InChI=1S/C24H30O11/c1-3-5-12(4-2)6-7-15(27)33-20-13-8-9-31-22(16(13)24(11-26)21(20)35-24)34-23-19(30)18(29)17(28)14(10-25)32-23/h3-9,13-14,16-23,25-26,28-30H,1-2,10-11H2/b7-6-,12-5+/t13-,14-,16+,17-,18-,19-,20+,21-,22-,23+,24+/m1/s1.

What are the key properties of [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate?

[(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate has a molecular weight of 494.49 g/mol, XLogP of -1.18, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,4R,5S,6R,10R)-2-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2Z,4E)-4-ethenylhepta-2,4,6-trienoate is sourced from PubChem (CID 163058493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).