(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one

C14H20O3 — CID 11390719

IUPAC(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
SMILESCC(C)C(=O)[C@@H](C)[C@@H](O)COc1ccccc1
InChIInChI=1S/C14H20O3/c1-10(2)14(16)11(3)13(15)9-17-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyWTSBWAJEEZVKQJ-AAEUAGOBSA-N
MW236.31 g/mol
LogP2.29
Rot. Bonds6

About (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one

(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one (PubChem CID 11390719) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one.

Molecular Properties

Compound Name(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
PubChem CID11390719
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one
SMILESCC(C)C(=O)[C@@H](C)[C@@H](O)COc1ccccc1
InChIInChI=1S/C14H20O3/c1-10(2)14(16)11(3)13(15)9-17-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13-/m0/s1
InChIKeyWTSBWAJEEZVKQJ-AAEUAGOBSA-N
XLogP2.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one?
The IUPAC name of (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one (CID 11390719) is (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one.
What is the SMILES notation for (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one?
The canonical SMILES for (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one is CC(C)C(=O)[C@@H](C)[C@@H](O)COc1ccccc1.
What is the InChIKey of (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one?
The InChIKey is WTSBWAJEEZVKQJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)14(16)11(3)13(15)9-17-12-7-5-4-6-8-12/h4-8,10-11,13,15H,9H2,1-3H3/t11-,13-/m0/s1.
What are the key properties of (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one?
(4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-hydroxy-2,4-dimethyl-6-phenoxyhexan-3-one is sourced from PubChem (CID 11390719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).