[(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate

C33H53BrO9 — CID 11296851

About [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate

[(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate (PubChem CID 11296851) has the molecular formula C33H53BrO9 and a molecular weight of 673.68 g/mol. Its IUPAC name is [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate
• PubChem CID: 11296851
• Molecular Formula: C33H53BrO9
• Molecular Weight: 673.68 g/mol
• Exact Mass: 672.29
• IUPAC Name: [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate
• SMILES: CC(=O)O[C@@H](/C=C/C(O)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1)[C@@]1(C)CC[C@H](C(C)(C)OC(C)=O)O1
• InChI: InChI=1S/C33H53BrO9/c1-20(35)38-26(32(8)18-15-25(42-32)30(5,6)40-21(2)36)12-10-22(37)23-11-13-27-31(7,41-23)19-16-28(39-27)33(9)17-14-24(34)29(3,4)43-33/h10,12,22-28,37H,11,13-19H2,1-9H3/b12-10+/t22?,23-,24-,25-,26+,27-,28-,31+,32-,33+/m1/s1
• InChIKey: FKMJJCMDSSIIDB-FTLPWZOCSA-N
• XLogP: 5.71
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate?

The IUPAC name of [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate (CID 11296851) is [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate.

What is the SMILES notation for [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate?

The canonical SMILES for [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate is CC(=O)O[C@@H](/C=C/C(O)[C@H]1CC[C@H]2O[C@@H]([C@]3(C)CC[C@@H](Br)C(C)(C)O3)CC[C@]2(C)O1)[C@@]1(C)CC[C@H](C(C)(C)OC(C)=O)O1.

What is the InChIKey of [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate?

The InChIKey is FKMJJCMDSSIIDB-FTLPWZOCSA-N. The full InChI is InChI=1S/C33H53BrO9/c1-20(35)38-26(32(8)18-15-25(42-32)30(5,6)40-21(2)36)12-10-22(37)23-11-13-27-31(7,41-23)19-16-28(39-27)33(9)17-14-24(34)29(3,4)43-33/h10,12,22-28,37H,11,13-19H2,1-9H3/b12-10+/t22?,23-,24-,25-,26+,27-,28-,31+,32-,33+/m1/s1.

What are the key properties of [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate?

[(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate has a molecular weight of 673.68 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-4-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-acetyloxypropan-2-yl)-2-methyloxolan-2-yl]-4-hydroxybut-2-enyl] acetate is sourced from PubChem (CID 11296851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).