(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione

C15H17BrO4 — CID 706505

IUPAC(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@@H](c2cc(Br)ccc2O)C(C)(C)C1=O
InChIInChI=1S/C15H17BrO4/c1-14(2)11(9-7-8(16)5-6-10(9)17)20-13(19)15(3,4)12(14)18/h5-7,11,17H,1-4H3/t11-/m0/s1
InChIKeyFALXWBHDCZBZFG-NSHDSACASA-N
MW341.20 g/mol
LogP3.37
Rot. Bonds1

About (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione

(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 706505) has the molecular formula C15H17BrO4 and a molecular weight of 341.20 g/mol. Its IUPAC name is (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID706505
Molecular FormulaC15H17BrO4
Molecular Weight341.20 g/mol
Exact Mass340.03
IUPAC Name(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)O[C@@H](c2cc(Br)ccc2O)C(C)(C)C1=O
InChIInChI=1S/C15H17BrO4/c1-14(2)11(9-7-8(16)5-6-10(9)17)20-13(19)15(3,4)12(14)18/h5-7,11,17H,1-4H3/t11-/m0/s1
InChIKeyFALXWBHDCZBZFG-NSHDSACASA-N
XLogP3.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 706505) is (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione is CC1(C)C(=O)O[C@@H](c2cc(Br)ccc2O)C(C)(C)C1=O.
What is the InChIKey of (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is FALXWBHDCZBZFG-NSHDSACASA-N. The full InChI is InChI=1S/C15H17BrO4/c1-14(2)11(9-7-8(16)5-6-10(9)17)20-13(19)15(3,4)12(14)18/h5-7,11,17H,1-4H3/t11-/m0/s1.
What are the key properties of (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione?
(6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 341.20 g/mol, XLogP of 3.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(5-bromo-2-hydroxyphenyl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 706505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).