(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one

C14H20O4 — CID 124638845

IUPAC(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
SMILESCCC(=O)[C@](O)(CC)[C@@](C)(O)Oc1ccccc1
InChIInChI=1S/C14H20O4/c1-4-12(15)14(17,5-2)13(3,16)18-11-9-7-6-8-10-11/h6-10,16-17H,4-5H2,1-3H3/t13-,14+/m0/s1
InChIKeyBVFRTVHTDZICQJ-UONOGXRCSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

About (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one

(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one (PubChem CID 124638845) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one.

Molecular Properties

Compound Name(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
PubChem CID124638845
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one
SMILESCCC(=O)[C@](O)(CC)[C@@](C)(O)Oc1ccccc1
InChIInChI=1S/C14H20O4/c1-4-12(15)14(17,5-2)13(3,16)18-11-9-7-6-8-10-11/h6-10,16-17H,4-5H2,1-3H3/t13-,14+/m0/s1
InChIKeyBVFRTVHTDZICQJ-UONOGXRCSA-N
XLogP1.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one?
The IUPAC name of (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one (CID 124638845) is (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one.
What is the SMILES notation for (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one?
The canonical SMILES for (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one is CCC(=O)[C@](O)(CC)[C@@](C)(O)Oc1ccccc1.
What is the InChIKey of (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one?
The InChIKey is BVFRTVHTDZICQJ-UONOGXRCSA-N. The full InChI is InChI=1S/C14H20O4/c1-4-12(15)14(17,5-2)13(3,16)18-11-9-7-6-8-10-11/h6-10,16-17H,4-5H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one?
(4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one has a molecular weight of 252.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-ethyl-4,5-dihydroxy-5-phenoxyhexan-3-one is sourced from PubChem (CID 124638845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).