[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate

C10H11Br3O4 — CID 101084589

IUPAC[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C(Br)=C[C@H]1Br
InChIInChI=1S/C10H11Br3O4/c1-4(14)16-9-7(12)3-6(11)8(13)10(9)17-5(2)15/h3,7-10H,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeyTZDLNBDUKMSNDK-XFWSIPNHSA-N
MW434.91 g/mol
LogP2.67
Rot. Bonds2

About [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate

[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate (PubChem CID 101084589) has the molecular formula C10H11Br3O4 and a molecular weight of 434.91 g/mol. Its IUPAC name is [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate
PubChem CID101084589
Molecular FormulaC10H11Br3O4
Molecular Weight434.91 g/mol
Exact Mass431.82
IUPAC Name[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C(Br)=C[C@H]1Br
InChIInChI=1S/C10H11Br3O4/c1-4(14)16-9-7(12)3-6(11)8(13)10(9)17-5(2)15/h3,7-10H,1-2H3/t7-,8+,9+,10-/m1/s1
InChIKeyTZDLNBDUKMSNDK-XFWSIPNHSA-N
XLogP2.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.91
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 11639385
[(1S,2R)-2,3-dibromocyclohex-3-en-1-yl] acetate
CID 10881047
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-fluorocyclohex-3-en-1-yl] acetate
CID 16749390
[(1S,2R)-2-bromo-3-fluorocyclohex-3-en-1-yl] acetate
CID 71662880
[(1S,2S,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11155911
[(1S,2R,5S,6S)-6-acetyloxy-2,5-dibromo-3-iodo-6-methylcyclohex-3-en-1-yl] acetate
CID 11641764
[(1S,2S,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11653578
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-6-methylcyclohex-3-en-1-yl] acetate
CID 16749491
[(1R,2R,5S,6S)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
(4-Bromo-2-methoxycyclohex-3-en-1-yl) acetate
CID 69275270
[(1S,2R)-2-acetyloxy-3-bromocyclohex-3-en-1-yl] acetate
CID 11011280
[(1R,2R,5R,6S)-6-acetyloxy-2,5-dibromo-4-iodocyclohex-3-en-1-yl] acetate
CID 11340622

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate (CID 101084589) is [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](Br)C(Br)=C[C@H]1Br.
What is the InChIKey of [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate?
The InChIKey is TZDLNBDUKMSNDK-XFWSIPNHSA-N. The full InChI is InChI=1S/C10H11Br3O4/c1-4(14)16-9-7(12)3-6(11)8(13)10(9)17-5(2)15/h3,7-10H,1-2H3/t7-,8+,9+,10-/m1/s1.
What are the key properties of [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate?
[(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate has a molecular weight of 434.91 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S)-6-acetyloxy-2,4,5-tribromocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 101084589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).