[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate

C9H13BrO3 — CID 59076583

IUPAC[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate
SMILES[3H]O[C@@H]1CC(C)=C[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C9H13BrO3/c1-5-3-7(10)9(8(12)4-5)13-6(2)11/h3,7-9,12H,4H2,1-2H3/t7-,8+,9+/m0/s1/i12T
InChIKeyZATMEHTZYFVANA-CYSQWZQZSA-N
MW251.11 g/mol
LogP1.39
Rot. Bonds2

About [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate

[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate (PubChem CID 59076583) has the molecular formula C9H13BrO3 and a molecular weight of 251.11 g/mol. Its IUPAC name is [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate
PubChem CID59076583
Molecular FormulaC9H13BrO3
Molecular Weight251.11 g/mol
Exact Mass250.01
IUPAC Name[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate
SMILES[3H]O[C@@H]1CC(C)=C[C@H](Br)[C@H]1OC(C)=O
InChIInChI=1S/C9H13BrO3/c1-5-3-7(10)9(8(12)4-5)13-6(2)11/h3,7-9,12H,4H2,1-2H3/t7-,8+,9+/m0/s1/i12T
InChIKeyZATMEHTZYFVANA-CYSQWZQZSA-N
XLogP1.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.11
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2S,5R,6R)-6-acetyloxy-5-bromo-2-hydroxycyclohex-3-en-1-yl] acetate
CID 12121978
[(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-4-methylcyclohex-3-en-1-yl] acetate
CID 16749499
(4-Bromo-2-hydroxycyclohex-3-en-1-yl) acetate
CID 69273944
2-(6-Bromo-3-methylcyclohex-3-en-1-yl)oxyethanol
CID 146589437
[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate;deuterio(methyl)borinothioic acid
CID 159000571
(6-Hydroxy-4-methylcyclohex-3-en-1-yl) acetate
CID 164099713
[(1R,2R,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 11581485
[(1S,2S,5R,6R)-6-acetyloxy-2,5-dibromo-4-methylcyclohex-3-en-1-yl] acetate
CID 16749596

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate?
The IUPAC name of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate (CID 59076583) is [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate?
The canonical SMILES for [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate is [3H]O[C@@H]1CC(C)=C[C@H](Br)[C@H]1OC(C)=O.
What is the InChIKey of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate?
The InChIKey is ZATMEHTZYFVANA-CYSQWZQZSA-N. The full InChI is InChI=1S/C9H13BrO3/c1-5-3-7(10)9(8(12)4-5)13-6(2)11/h3,7-9,12H,4H2,1-2H3/t7-,8+,9+/m0/s1/i12T.
What are the key properties of [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate?
[(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate has a molecular weight of 251.11 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,6R)-2-bromo-4-methyl-6-tritiooxycyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 59076583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).