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

C25H36O12 — CID 146001059

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

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate (PubChem CID 146001059) has the molecular formula C25H36O12 and a molecular weight of 528.55 g/mol. Its IUPAC name is [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate
• PubChem CID: 146001059
• Molecular Formula: C25H36O12
• Molecular Weight: 528.55 g/mol
• Exact Mass: 528.22
• IUPAC Name: [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate
• SMILES: C=C[C@@](C)(O)CC/C(C)=C/C(=O)O[C@H]1[C@@H]2C=CO[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@H]2[C@@]2(CO)O[C@@H]12
• InChI: InChI=1S/C25H36O12/c1-4-24(3,32)7-5-12(2)9-15(28)35-20-13-6-8-33-22(16(13)25(11-27)21(20)37-25)36-23-19(31)18(30)17(29)14(10-26)34-23/h4,6,8-9,13-14,16-23,26-27,29-32H,1,5,7,10-11H2,2-3H3/b12-9+/t13-,14?,16-,17?,18?,19?,20+,21+,22+,23?,24-,25-/m1/s1
• InChIKey: WSWVJWFSVUZTSO-VXXYALCNSA-N
• XLogP: -1.38
• TPSA: 187.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	528.55
LogP ≤ 5	-1.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate (CID 146001059) is [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate.

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

The canonical SMILES for [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate is C=C[C@@](C)(O)CC/C(C)=C/C(=O)O[C@H]1[C@@H]2C=CO[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@@H]2[C@@]2(CO)O[C@@H]12.

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

The InChIKey is WSWVJWFSVUZTSO-VXXYALCNSA-N. The full InChI is InChI=1S/C25H36O12/c1-4-24(3,32)7-5-12(2)9-15(28)35-20-13-6-8-33-22(16(13)25(11-27)21(20)37-25)36-23-19(31)18(30)17(29)14(10-26)34-23/h4,6,8-9,13-14,16-23,26-27,29-32H,1,5,7,10-11H2,2-3H3/b12-9+/t13-,14?,16-,17?,18?,19?,20+,21+,22+,23?,24-,25-/m1/s1.

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

[(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate has a molecular weight of 528.55 g/mol, XLogP of -1.38, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S,6R,10S)-2-(hydroxymethyl)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] (2E,6S)-6-hydroxy-3,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 146001059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).