[5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate

C26H38O12 — CID 23304350

About [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate

[5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate (PubChem CID 23304350) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate.

Molecular Properties

• Compound Name: [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate
• PubChem CID: 23304350
• Molecular Formula: C26H38O12
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.24
• IUPAC Name: [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate
• SMILES: C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OC(OC(=O)[C@@H](C)CCC/C(C)=C\CO)CC21
• InChI: InChI=1S/C26H38O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,8,12,14-16,18-22,25-31H,1,5-7,9-11H2,2-3H3/b13-8-/t14-,15?,16?,18+,19?,20+,21+,22+,25?,26-/m0/s1
• InChIKey: MLZWMRAJMJNMHR-UHSBAVHWSA-N
• XLogP: 0.02
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate?

The IUPAC name of [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate (CID 23304350) is [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate.

What is the SMILES notation for [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate?

The canonical SMILES for [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate is C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OC(OC(=O)[C@@H](C)CCC/C(C)=C\CO)CC21.

What is the InChIKey of [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate?

The InChIKey is MLZWMRAJMJNMHR-UHSBAVHWSA-N. The full InChI is InChI=1S/C26H38O12/c1-4-15-16-10-19(36-23(32)14(3)7-5-6-13(2)8-9-27)37-24(33)17(16)12-34-25(15)38-26-22(31)21(30)20(29)18(11-28)35-26/h4,8,12,14-16,18-22,25-31H,1,5-7,9-11H2,2-3H3/b13-8-/t14-,15?,16?,18+,19?,20+,21+,22+,25?,26-/m0/s1.

What are the key properties of [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate?

[5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate has a molecular weight of 542.58 g/mol, XLogP of 0.02, 11 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [5-ethenyl-1-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-3-yl] (Z,2S)-8-hydroxy-2,6-dimethyloct-6-enoate is sourced from PubChem (CID 23304350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).