[5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate

C₁₉H₂₉BrO₅ — CID 138980734

About [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate

[5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate (PubChem CID 138980734) has the molecular formula C₁₉H₂₉BrO₅ and a molecular weight of 417.34 g/mol. Its IUPAC name is [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate.

Molecular Properties

• Compound Name: [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate
• PubChem CID: 138980734
• Molecular Formula: C₁₉H₂₉BrO₅
• Molecular Weight: 417.34 g/mol
• Exact Mass: 416.12
• IUPAC Name: [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate
• SMILES: CC(=O)OCCC(C)(Br)CC[C@H]1CC=C(C)C(=O)[C@@]1(C)COC(C)=O
• InChI: InChI=1S/C19H29BrO5/c1-13-6-7-16(19(5,17(13)23)12-25-15(3)22)8-9-18(4,20)10-11-24-14(2)21/h6,16H,7-12H2,1-5H3/t16-,18?,19+/m1/s1
• InChIKey: VOHHNLMPQLQERA-WDOSNPKHSA-N
• XLogP: 3.98
• TPSA: 69.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.34
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate?

The IUPAC name of [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate (CID 138980734) is [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate.

What is the SMILES notation for [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate?

The canonical SMILES for [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate is CC(=O)OCCC(C)(Br)CC[C@H]1CC=C(C)C(=O)[C@@]1(C)COC(C)=O.

What is the InChIKey of [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate?

The InChIKey is VOHHNLMPQLQERA-WDOSNPKHSA-N. The full InChI is InChI=1S/C19H29BrO5/c1-13-6-7-16(19(5,17(13)23)12-25-15(3)22)8-9-18(4,20)10-11-24-14(2)21/h6,16H,7-12H2,1-5H3/t16-,18?,19+/m1/s1.

What are the key properties of [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate?

[5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate has a molecular weight of 417.34 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate is sourced from PubChem (CID 138980734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138980734 — identifiers, structure, computed properties (public domain)

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