1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone

C13H15BrO3 — CID 13222916

IUPAC1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](O)[C@H](Br)C(C)(C)O2
InChIInChI=1S/C13H15BrO3/c1-7(15)8-4-5-10-9(6-8)11(16)12(14)13(2,3)17-10/h4-6,11-12,16H,1-3H3/t11-,12+/m1/s1
InChIKeySSIQXTBGNGASEW-NEPJUHHUSA-N
MW299.16 g/mol
LogP2.86
Rot. Bonds1

About 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone

1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone (PubChem CID 13222916) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
PubChem CID13222916
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)[C@@H](O)[C@H](Br)C(C)(C)O2
InChIInChI=1S/C13H15BrO3/c1-7(15)8-4-5-10-9(6-8)11(16)12(14)13(2,3)17-10/h4-6,11-12,16H,1-3H3/t11-,12+/m1/s1
InChIKeySSIQXTBGNGASEW-NEPJUHHUSA-N
XLogP2.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
The IUPAC name of 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone (CID 13222916) is 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone.
What is the SMILES notation for 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
The canonical SMILES for 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone is CC(=O)c1ccc2c(c1)[C@@H](O)[C@H](Br)C(C)(C)O2.
What is the InChIKey of 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
The InChIKey is SSIQXTBGNGASEW-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-7(15)8-4-5-10-9(6-8)11(16)12(14)13(2,3)17-10/h4-6,11-12,16H,1-3H3/t11-,12+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone?
1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone has a molecular weight of 299.16 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-bromo-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-6-yl]ethanone is sourced from PubChem (CID 13222916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).