(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one

C17H22O3 — CID 71417914

IUPAC(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one
SMILESC[C@@H](CC#CC(=O)CCCCO)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-15(20-14-16-9-3-2-4-10-16)8-7-12-17(19)11-5-6-13-18/h2-4,9-10,15,18H,5-6,8,11,13-14H2,1H3/t15-/m0/s1
InChIKeyYZPDOWNGGFMOMY-HNNXBMFYSA-N
MW274.36 g/mol
LogP2.72
Rot. Bonds8

About (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one

(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one (PubChem CID 71417914) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one.

Molecular Properties

Compound Name(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one
PubChem CID71417914
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one
SMILESC[C@@H](CC#CC(=O)CCCCO)OCc1ccccc1
InChIInChI=1S/C17H22O3/c1-15(20-14-16-9-3-2-4-10-16)8-7-12-17(19)11-5-6-13-18/h2-4,9-10,15,18H,5-6,8,11,13-14H2,1H3/t15-/m0/s1
InChIKeyYZPDOWNGGFMOMY-HNNXBMFYSA-N
XLogP2.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-9-phenylmethoxydec-6-yn-5-one
CID 11334831
5-methylidene-9-phenylmethoxydec-6-yn-2-ol
CID 134938207
6-methylidene-10-phenylmethoxyundec-7-yn-3-ol
CID 134938208
[(2R)-nonadec-4-yn-2-yl]oxymethylbenzene
CID 175428150
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
(2S,10S)-10,11-dihydroxy-1-phenylmethoxy-2-triethylsilyloxyundec-4-yn-6-one
CID 11633468
(4S)-4-phenylmethoxypentan-2-one
CID 13214355
benzyl 5-hydroxypentanoate
CID 19788674
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815
(2R,3R)-2-phenylmethoxybutane-1,3-diol
CID 130609358
5-hydroxy-2-phenylmethoxypentanoic acid
CID 141073018
potassium 2-phenylmethoxypropanoylazanide
CID 143775552

Frequently Asked Questions

What is the IUPAC name of (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one?
The IUPAC name of (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one (CID 71417914) is (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one.
What is the SMILES notation for (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one?
The canonical SMILES for (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one is C[C@@H](CC#CC(=O)CCCCO)OCc1ccccc1.
What is the InChIKey of (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one?
The InChIKey is YZPDOWNGGFMOMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22O3/c1-15(20-14-16-9-3-2-4-10-16)8-7-12-17(19)11-5-6-13-18/h2-4,9-10,15,18H,5-6,8,11,13-14H2,1H3/t15-/m0/s1.
What are the key properties of (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one?
(9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one has a molecular weight of 274.36 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-1-hydroxy-9-phenylmethoxydec-6-yn-5-one is sourced from PubChem (CID 71417914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).