2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol

C30H51BrO6 — CID 171117860

About 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol

2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol (PubChem CID 171117860) has the molecular formula C30H51BrO6 and a molecular weight of 587.64 g/mol. Its IUPAC name is 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
• PubChem CID: 171117860
• Molecular Formula: C30H51BrO6
• Molecular Weight: 587.64 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol
• SMILES: CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@H]3CC[C@H]4O[C@@H]([C@]5(C)CC[C@@H](Br)C(C)(C)O5)CC[C@]4(C)O3)O2)O1
• InChI: InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-29(7,34-20)24-14-18-28(6,36-24)23-10-9-21-27(5,35-23)17-13-22(33-21)30(8)15-11-19(31)26(3,4)37-30/h19-24,32H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
• InChIKey: HDXGHOIIDFPNSF-WJMDIBATSA-N
• XLogP: 6.23
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?

The IUPAC name of 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol (CID 171117860) is 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol.

What is the SMILES notation for 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?

The canonical SMILES for 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol is CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@H]3CC[C@H]4O[C@@H]([C@]5(C)CC[C@@H](Br)C(C)(C)O5)CC[C@]4(C)O3)O2)O1.

What is the InChIKey of 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?

The InChIKey is HDXGHOIIDFPNSF-WJMDIBATSA-N. The full InChI is InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-29(7,34-20)24-14-18-28(6,36-24)23-10-9-21-27(5,35-23)17-13-22(33-21)30(8)15-11-19(31)26(3,4)37-30/h19-24,32H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1.

What are the key properties of 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol?

2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol has a molecular weight of 587.64 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5S)-5-[(2R,5S)-5-[(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]-5-methyloxolan-2-yl]-5-methyloxolan-2-yl]propan-2-ol is sourced from PubChem (CID 171117860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).