1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one

C11H17BrO2 — CID 11346007

IUPAC1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@]1(C)CC[C@@H](Br)C(C)(C)O1
InChIInChI=1S/C11H17BrO2/c1-5-9(13)11(4)7-6-8(12)10(2,3)14-11/h5,8H,1,6-7H2,2-4H3/t8-,11+/m1/s1
InChIKeyGSMOFQBSEJJHGK-KCJUWKMLSA-N
MW261.16 g/mol
LogP2.85
Rot. Bonds2

About 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one

1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one (PubChem CID 11346007) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one
PubChem CID11346007
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)[C@]1(C)CC[C@@H](Br)C(C)(C)O1
InChIInChI=1S/C11H17BrO2/c1-5-9(13)11(4)7-6-8(12)10(2,3)14-11/h5,8H,1,6-7H2,2-4H3/t8-,11+/m1/s1
InChIKeyGSMOFQBSEJJHGK-KCJUWKMLSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-bromo-6-ethynyl-2,2,6-trimethyloxane
CID 71390397
2-methyl-5-(2-methylpropyl)oxolane-2-carboxylic acid
CID 130585371
1-(1-bicyclo[2.2.1]heptanyl)prop-2-en-1-one
CID 139998340
1-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]ethanone
CID 70555930
(3R,6R)-3-bromo-6-[(1R,3R,4R)-3-bromo-4-chloro-4-methylcyclohexyl]-2,2,6-trimethyloxane
CID 44626954
1-(1,2-dimethylaziridin-2-yl)prop-2-en-1-one
CID 141373460
[(3R,6S)-6-ethenyl-2,2,6-trimethyloxan-3-yl] acetate
CID 21116837
(4aS,7R,9aR)-7-bromo-6,6,9a-trimethyl-4a,7,8,9-tetrahydro-4H-[1,3]dioxino[5,4-b]oxepin-2-one
CID 139039836
1-(4-hydroxy-1,2,2-trimethylcyclopentyl)prop-2-en-1-one
CID 143292981
1-methylcyclohexane-1,4-diol;prop-2-enoic acid
CID 70442986
(1R,2R,5R)-2-ethenyl-1-methyl-6-oxabicyclo[3.1.0]hexan-2-ol
CID 11990949
1,3-bis[(2S,5S)-5-ethenyl-5-methyloxolan-2-yl]propan-2-one
CID 54545713

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one (CID 11346007) is 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one is C=CC(=O)[C@]1(C)CC[C@@H](Br)C(C)(C)O1.
What is the InChIKey of 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one?
The InChIKey is GSMOFQBSEJJHGK-KCJUWKMLSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-5-9(13)11(4)7-6-8(12)10(2,3)14-11/h5,8H,1,6-7H2,2-4H3/t8-,11+/m1/s1.
What are the key properties of 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one?
1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one has a molecular weight of 261.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 11346007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).