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

C19H29BrO5 — CID 138980734

IUPAC[5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)(Br)CC[C@H]1CC=C(C)C(=O)[C@@]1(C)COC(C)=O
InChIInChI=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
InChIKeyVOHHNLMPQLQERA-WDOSNPKHSA-N
MW417.34 g/mol
LogP3.98
Rot. Bonds8

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 CID138980734
Molecular FormulaC19H29BrO5
Molecular Weight417.34 g/mol
Exact Mass416.12
IUPAC Name[5-[(1S,6R)-6-(acetyloxymethyl)-4,6-dimethyl-5-oxocyclohex-3-en-1-yl]-3-bromo-3-methylpentyl] acetate
SMILESCC(=O)OCCC(C)(Br)CC[C@H]1CC=C(C)C(=O)[C@@]1(C)COC(C)=O
InChIInChI=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
InChIKeyVOHHNLMPQLQERA-WDOSNPKHSA-N
XLogP3.98
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).