[(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

C28H40O12 — CID 163090281

About [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate

[(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (PubChem CID 163090281) has the molecular formula C28H40O12 and a molecular weight of 568.62 g/mol. Its IUPAC name is [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

Molecular Properties

• Compound Name: [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
• PubChem CID: 163090281
• Molecular Formula: C28H40O12
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.25
• IUPAC Name: [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate
• SMILES: C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)C=C)C(=O)O1
• InChI: InChI=1S/C28H40O12/c1-7-26(4,35)11-9-10-15(3)22(33)38-18-12-28(6)16(23(34)39-18)14-36-25(27(28,5)8-2)40-24-21(32)20(31)19(30)17(13-29)37-24/h7-8,10,14,17-21,24-25,29-32,35H,1-2,9,11-13H2,3-6H3/b15-10+/t17-,18-,19-,20+,21-,24+,25+,26+,27+,28-/m1/s1
• InChIKey: BSSCPLRQUUGNAR-MWELOXSPSA-N
• XLogP: 0.72
• TPSA: 181.44 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The IUPAC name of [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (CID 163090281) is [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate.

What is the SMILES notation for [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The canonical SMILES for [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is C=C[C@](C)(O)CC/C=C(\C)C(=O)O[C@H]1C[C@]2(C)C(=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)C=C)C(=O)O1.

What is the InChIKey of [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

The InChIKey is BSSCPLRQUUGNAR-MWELOXSPSA-N. The full InChI is InChI=1S/C28H40O12/c1-7-26(4,35)11-9-10-15(3)22(33)38-18-12-28(6)16(23(34)39-18)14-36-25(27(28,5)8-2)40-24-21(32)20(31)19(30)17(13-29)37-24/h7-8,10,14,17-21,24-25,29-32,35H,1-2,9,11-13H2,3-6H3/b15-10+/t17-,18-,19-,20+,21-,24+,25+,26+,27+,28-/m1/s1.

What are the key properties of [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate?

[(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate has a molecular weight of 568.62 g/mol, XLogP of 0.72, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4aS,5R,6S)-5-ethenyl-4a,5-dimethyl-1-oxo-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydro-3H-pyrano[3,4-c]pyran-3-yl] (2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoate is sourced from PubChem (CID 163090281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).