[(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate

C21H37BrO4 — CID 135068806

About [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate

[(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate (PubChem CID 135068806) has the molecular formula C21H37BrO4 and a molecular weight of 433.43 g/mol. Its IUPAC name is [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate.

Molecular Properties

• Compound Name: [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate
• PubChem CID: 135068806
• Molecular Formula: C21H37BrO4
• Molecular Weight: 433.43 g/mol
• Exact Mass: 432.19
• IUPAC Name: [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate
• SMILES: CCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)OC(C)=O
• InChI: InChI=1S/C21H37BrO4/c1-7-8-9-10-17-20(5,24-15(2)23)14-12-18-21(6,26-17)13-11-16(22)19(3,4)25-18/h16-18H,7-14H2,1-6H3/t16?,17?,18-,20-,21+/m1/s1
• InChIKey: OYELLBADJNUKKH-PBJIVGMFSA-N
• XLogP: 5.55
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.43
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate?

The IUPAC name of [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate (CID 135068806) is [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate.

What is the SMILES notation for [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate?

The canonical SMILES for [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate is CCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)OC(C)=O.

What is the InChIKey of [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate?

The InChIKey is OYELLBADJNUKKH-PBJIVGMFSA-N. The full InChI is InChI=1S/C21H37BrO4/c1-7-8-9-10-17-20(5,24-15(2)23)14-12-18-21(6,26-17)13-11-16(22)19(3,4)25-18/h16-18H,7-14H2,1-6H3/t16?,17?,18-,20-,21+/m1/s1.

What are the key properties of [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate?

[(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate has a molecular weight of 433.43 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-yl] acetate is sourced from PubChem (CID 135068806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).