[(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

C26H38O12 — CID 163001462

About [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate

[(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (PubChem CID 163001462) has the molecular formula C26H38O12 and a molecular weight of 542.58 g/mol. Its IUPAC name is [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.

Molecular Properties

• Compound Name: [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
• PubChem CID: 163001462
• Molecular Formula: C26H38O12
• Molecular Weight: 542.58 g/mol
• Exact Mass: 542.24
• IUPAC Name: [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate
• SMILES: C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@]1(C)CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12
• InChI: InChI=1S/C26H38O12/c1-14(7-10-27)5-4-6-15(2)22(33)38-25(3)8-9-26(34)16(11-28)13-35-24(21(25)26)37-23-20(32)19(31)18(30)17(12-29)36-23/h6-7,11,13,17-21,23-24,27,29-32,34H,4-5,8-10,12H2,1-3H3/b14-7+,15-6+/t17-,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1
• InChIKey: LWZCFDVFKHFWSL-NDTBFTFTSA-N
• XLogP: -0.65
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	542.58
LogP ≤ 5	-0.65
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

The IUPAC name of [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate (CID 163001462) is [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate.

What is the SMILES notation for [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

The canonical SMILES for [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is C/C(=C\CO)CC/C=C(\C)C(=O)O[C@@]1(C)CC[C@]2(O)C(C=O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12.

What is the InChIKey of [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

The InChIKey is LWZCFDVFKHFWSL-NDTBFTFTSA-N. The full InChI is InChI=1S/C26H38O12/c1-14(7-10-27)5-4-6-15(2)22(33)38-25(3)8-9-26(34)16(11-28)13-35-24(21(25)26)37-23-20(32)19(31)18(30)17(12-29)36-23/h6-7,11,13,17-21,23-24,27,29-32,34H,4-5,8-10,12H2,1-3H3/b14-7+,15-6+/t17-,18-,19+,20-,21-,23+,24+,25+,26+/m1/s1.

What are the key properties of [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate?

[(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate has a molecular weight of 542.58 g/mol, XLogP of -0.65, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4aR,7S,7aS)-4-formyl-4a-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-7-yl] (2E,6E)-8-hydroxy-2,6-dimethylocta-2,6-dienoate is sourced from PubChem (CID 163001462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).