[(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate

C31H49BrO8 — CID 101408154

About [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate

[(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate (PubChem CID 101408154) has the molecular formula C31H49BrO8 and a molecular weight of 629.63 g/mol. Its IUPAC name is [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate.

Molecular Properties

• Compound Name: [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate
• PubChem CID: 101408154
• Molecular Formula: C31H49BrO8
• Molecular Weight: 629.63 g/mol
• Exact Mass: 628.26
• IUPAC Name: [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-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)O)O1
• InChI: InChI=1S/C31H49BrO8/c1-19(33)36-24(30(7)17-14-23(39-30)27(2,3)35)11-9-20(34)21-10-12-25-29(6,38-21)18-15-26(37-25)31(8)16-13-22(32)28(4,5)40-31/h9,11,21-26,35H,10,12-18H2,1-8H3/b11-9+/t21-,22-,23-,24+,25+,26+,29+,30-,31+/m1/s1
• InChIKey: QGSKQMLHXZRZDA-JFXKGWPLSA-N
• XLogP: 5.35
• TPSA: 100.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.63
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate?

The IUPAC name of [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate (CID 101408154) is [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate.

What is the SMILES notation for [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate?

The canonical SMILES for [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-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)O)O1.

What is the InChIKey of [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate?

The InChIKey is QGSKQMLHXZRZDA-JFXKGWPLSA-N. The full InChI is InChI=1S/C31H49BrO8/c1-19(33)36-24(30(7)17-14-23(39-30)27(2,3)35)11-9-20(34)21-10-12-25-29(6,38-21)18-15-26(37-25)31(8)16-13-22(32)28(4,5)40-31/h9,11,21-26,35H,10,12-18H2,1-8H3/b11-9+/t21-,22-,23-,24+,25+,26+,29+,30-,31+/m1/s1.

What are the key properties of [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate?

[(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate has a molecular weight of 629.63 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,1S)-4-[(2S,4aS,6R,8aS)-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-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 101408154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).