(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one

C16H25O3P — CID 159169175

IUPAC(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one
SMILESC=P(C)(O)OC[C@@H](CC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C16H25O3P/c1-13(2)16(17)11-15(12-19-20(3,4)18)10-14-8-6-5-7-9-14/h5-9,13,15,18H,3,10-12H2,1-2,4H3/t15-,20?/m1/s1
InChIKeyLKLIRXTZGZZEHT-IWPPFLRJSA-N
MW296.35 g/mol
LogP3.38
Rot. Bonds8

About (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one

(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one (PubChem CID 159169175) has the molecular formula C16H25O3P and a molecular weight of 296.35 g/mol. Its IUPAC name is (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one.

Molecular Properties

Compound Name(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one
PubChem CID159169175
Molecular FormulaC16H25O3P
Molecular Weight296.35 g/mol
Exact Mass296.15
IUPAC Name(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one
SMILESC=P(C)(O)OC[C@@H](CC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C16H25O3P/c1-13(2)16(17)11-15(12-19-20(3,4)18)10-14-8-6-5-7-9-14/h5-9,13,15,18H,3,10-12H2,1-2,4H3/t15-,20?/m1/s1
InChIKeyLKLIRXTZGZZEHT-IWPPFLRJSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one with MolForge

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Related Compounds

methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
(5R)-2,5-dimethyl-6-phenylhexan-3-one;3-methylbutan-2-one
CID 162136934
[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]boronic acid
CID 160779588
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
3-benzylpentanoic acid
CID 57185920
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
CID 170643388
methyl N-(6-methyl-5-oxo-1-phenyl-3-sulfanylheptan-2-yl)carbamate
CID 123401423
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
3-benzyl-1-cyclopropylpentan-1-one
CID 142258959
methyl-[(2S)-3-phenyl-2-(propylamino)propoxy]phosphinic acid
CID 89196445
3-methyl-1-phenylmethoxybutan-2-one
CID 22953611
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952

Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one?
The IUPAC name of (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one (CID 159169175) is (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one.
What is the SMILES notation for (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one?
The canonical SMILES for (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one is C=P(C)(O)OC[C@@H](CC(=O)C(C)C)Cc1ccccc1.
What is the InChIKey of (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one?
The InChIKey is LKLIRXTZGZZEHT-IWPPFLRJSA-N. The full InChI is InChI=1S/C16H25O3P/c1-13(2)16(17)11-15(12-19-20(3,4)18)10-14-8-6-5-7-9-14/h5-9,13,15,18H,3,10-12H2,1-2,4H3/t15-,20?/m1/s1.
What are the key properties of (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one?
(5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one has a molecular weight of 296.35 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-6-(hydroxy-methyl-methylidene-λ5-phosphanyl)oxy-2-methylhexan-3-one is sourced from PubChem (CID 159169175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).