(1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione

C34H53BrO7 — CID 15527785

About (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione

(1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione (PubChem CID 15527785) has the molecular formula C34H53BrO7 and a molecular weight of 653.70 g/mol. Its IUPAC name is (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione.

Molecular Properties

• Compound Name: (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
• PubChem CID: 15527785
• Molecular Formula: C34H53BrO7
• Molecular Weight: 653.70 g/mol
• Exact Mass: 652.30
• IUPAC Name: (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@]2(Br)[C@H]1[C@@]21C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1OC1CCCCC1
• InChI: InChI=1S/C34H53BrO7/c1-18(2)23-14-12-20(5)16-25(23)39-29-27-33(34(27,35)32(37)41-29)28(38-22-10-8-7-9-11-22)30(42-31(33)36)40-26-17-21(6)13-15-24(26)19(3)4/h18-30H,7-17H2,1-6H3/t20-,21-,23+,24+,25-,26-,27-,28+,29-,30-,33-,34-/m1/s1
• InChIKey: LCLUIGTZONWUEN-SAKQCHHASA-N
• XLogP: 7.17
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.70
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?

The IUPAC name of (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione (CID 15527785) is (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione.

What is the SMILES notation for (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?

The canonical SMILES for (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O[C@@H]1OC(=O)[C@]2(Br)[C@H]1[C@@]21C(=O)O[C@@H](O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)[C@@H]1OC1CCCCC1.

What is the InChIKey of (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?

The InChIKey is LCLUIGTZONWUEN-SAKQCHHASA-N. The full InChI is InChI=1S/C34H53BrO7/c1-18(2)23-14-12-20(5)16-25(23)39-29-27-33(34(27,35)32(37)41-29)28(38-22-10-8-7-9-11-22)30(42-31(33)36)40-26-17-21(6)13-15-24(26)19(3)4/h18-30H,7-17H2,1-6H3/t20-,21-,23+,24+,25-,26-,27-,28+,29-,30-,33-,34-/m1/s1.

What are the key properties of (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione?

(1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione has a molecular weight of 653.70 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,4'R,5S,5'R,6R)-1-bromo-4'-cyclohexyloxy-4,5'-bis[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy]spiro[3-oxabicyclo[3.1.0]hexane-6,3'-oxolane]-2,2'-dione is sourced from PubChem (CID 15527785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).