[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate

C15H23O5P — CID 101164851

IUPAC[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
SMILESCOP(=O)(C[C@H](CCCc1ccccc1)OC(C)=O)OC
InChIInChI=1S/C15H23O5P/c1-13(16)20-15(12-21(17,18-2)19-3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyTXQWJSZFHRYTBT-HNNXBMFYSA-N
MW314.32 g/mol
LogP3.43
Rot. Bonds9

About [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate

[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate (PubChem CID 101164851) has the molecular formula C15H23O5P and a molecular weight of 314.32 g/mol. Its IUPAC name is [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate.

Molecular Properties

Compound Name[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
PubChem CID101164851
Molecular FormulaC15H23O5P
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Name[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate
SMILESCOP(=O)(C[C@H](CCCc1ccccc1)OC(C)=O)OC
InChIInChI=1S/C15H23O5P/c1-13(16)20-15(12-21(17,18-2)19-3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-12H2,1-3H3/t15-/m0/s1
InChIKeyTXQWJSZFHRYTBT-HNNXBMFYSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
(3S)-1-dimethoxyphosphoryl-3-methyl-6-phenylhexan-2-one
CID 90054415
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
2-acetyloxy-5-phenylpentanethioic S-acid
CID 19046783
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
1-phenylnonan-4-yl hydrogen carbonate
CID 67178650
[3-dimethoxyphosphoryl-2-(dimethoxyphosphorylmethyl)propyl]benzene
CID 14030878
3-methyl-6-phenylhexan-2-one
CID 59396975
benzyl 5-[4-(dimethoxyphosphorylmethyl)phenyl]pentanoate
CID 57030534
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
5-phenylpent-1-yn-3-yl acetate
CID 10035749
1-dimethoxyphosphoryl-5-phenylpentan-1-one
CID 118861235

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate?
The IUPAC name of [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate (CID 101164851) is [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate.
What is the SMILES notation for [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate?
The canonical SMILES for [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate is COP(=O)(C[C@H](CCCc1ccccc1)OC(C)=O)OC.
What is the InChIKey of [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate?
The InChIKey is TXQWJSZFHRYTBT-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H23O5P/c1-13(16)20-15(12-21(17,18-2)19-3)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate?
[(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate has a molecular weight of 314.32 g/mol, XLogP of 3.43, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-dimethoxyphosphoryl-5-phenylpentan-2-yl] acetate is sourced from PubChem (CID 101164851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).