[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate

C34H57BrO9 — CID 162801112

About [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate

[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate (PubChem CID 162801112) has the molecular formula C34H57BrO9 and a molecular weight of 689.73 g/mol. Its IUPAC name is [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate.

Molecular Properties

• Compound Name: [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate
• PubChem CID: 162801112
• Molecular Formula: C34H57BrO9
• Molecular Weight: 689.73 g/mol
• Exact Mass: 688.32
• IUPAC Name: [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate
• SMILES: CC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@H]([C@@]3(C)CCC(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/C34H57BrO9/c1-21(36)39-27(33(9)19-15-24(42-33)30(5,6)41-22(2)37)14-17-31(7,38)25-11-12-26-32(8,43-25)20-16-28(40-26)34(10)18-13-23(35)29(3,4)44-34/h23-28,38H,11-20H2,1-10H3/t23?,24-,25?,26+,27-,28+,31+,32-,33-,34-/m1/s1
• InChIKey: XJNZVDMVCHYTDM-WPPILOIKSA-N
• XLogP: 6.33
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.73
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate?

The IUPAC name of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate (CID 162801112) is [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate.

What is the SMILES notation for [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate?

The canonical SMILES for [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate is CC(=O)O[C@H](CC[C@](C)(O)C1CC[C@@H]2O[C@H]([C@@]3(C)CCC(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 [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate?

The InChIKey is XJNZVDMVCHYTDM-WPPILOIKSA-N. The full InChI is InChI=1S/C34H57BrO9/c1-21(36)39-27(33(9)19-15-24(42-33)30(5,6)41-22(2)37)14-17-31(7,38)25-11-12-26-32(8,43-25)20-16-28(40-26)34(10)18-13-23(35)29(3,4)44-34/h23-28,38H,11-20H2,1-10H3/t23?,24-,25?,26+,27-,28+,31+,32-,33-,34-/m1/s1.

What are the key properties of [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate?

[(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate has a molecular weight of 689.73 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,4S)-4-[(2S,4aR,8aS)-2-[(2R)-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-hydroxypentyl] acetate is sourced from PubChem (CID 162801112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).