(4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one

C14H19BrO3 — CID 163109504

IUPAC(4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one
SMILESC[C@@H](CCC(=O)c1cc(Br)ccc1O)C(C)(C)O
InChIInChI=1S/C14H19BrO3/c1-9(14(2,3)18)4-6-12(16)11-8-10(15)5-7-13(11)17/h5,7-9,17-18H,4,6H2,1-3H3/t9-/m0/s1
InChIKeyHWECNHZAUZVHBZ-VIFPVBQESA-N
MW315.21 g/mol
LogP3.52
Rot. Bonds5

About (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one

(4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one (PubChem CID 163109504) has the molecular formula C14H19BrO3 and a molecular weight of 315.21 g/mol. Its IUPAC name is (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one.

Molecular Properties

Compound Name(4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one
PubChem CID163109504
Molecular FormulaC14H19BrO3
Molecular Weight315.21 g/mol
Exact Mass314.05
IUPAC Name(4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one
SMILESC[C@@H](CCC(=O)c1cc(Br)ccc1O)C(C)(C)O
InChIInChI=1S/C14H19BrO3/c1-9(14(2,3)18)4-6-12(16)11-8-10(15)5-7-13(11)17/h5,7-9,17-18H,4,6H2,1-3H3/t9-/m0/s1
InChIKeyHWECNHZAUZVHBZ-VIFPVBQESA-N
XLogP3.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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5-bromo-2-hydroxy-N-(3-hydroxypropyl)-N-propan-2-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one?
The IUPAC name of (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one (CID 163109504) is (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one.
What is the SMILES notation for (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one?
The canonical SMILES for (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one is C[C@@H](CCC(=O)c1cc(Br)ccc1O)C(C)(C)O.
What is the InChIKey of (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one?
The InChIKey is HWECNHZAUZVHBZ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H19BrO3/c1-9(14(2,3)18)4-6-12(16)11-8-10(15)5-7-13(11)17/h5,7-9,17-18H,4,6H2,1-3H3/t9-/m0/s1.
What are the key properties of (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one?
(4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one has a molecular weight of 315.21 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(5-bromo-2-hydroxyphenyl)-5-hydroxy-4,5-dimethylhexan-1-one is sourced from PubChem (CID 163109504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).