[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate

C15H27O9P — CID 58331137

IUPAC[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate
SMILESCC(=O)CCCO[C@@H](COC(C)=O)COP(=O)(O)OCCCC(C)=O
InChIInChI=1S/C15H27O9P/c1-12(16)6-4-8-21-15(10-22-14(3)18)11-24-25(19,20)23-9-5-7-13(2)17/h15H,4-11H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyRLZHWQBIEOECMJ-HNNXBMFYSA-N
MW382.35 g/mol
LogP1.81
Rot. Bonds15

About [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate

[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate (PubChem CID 58331137) has the molecular formula C15H27O9P and a molecular weight of 382.35 g/mol. Its IUPAC name is [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate.

Molecular Properties

Compound Name[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate
PubChem CID58331137
Molecular FormulaC15H27O9P
Molecular Weight382.35 g/mol
Exact Mass382.14
IUPAC Name[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate
SMILESCC(=O)CCCO[C@@H](COC(C)=O)COP(=O)(O)OCCCC(C)=O
InChIInChI=1S/C15H27O9P/c1-12(16)6-4-8-21-15(10-22-14(3)18)11-24-25(19,20)23-9-5-7-13(2)17/h15H,4-11H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyRLZHWQBIEOECMJ-HNNXBMFYSA-N
XLogP1.81
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-3-[2-hydrazinylethoxy(hydroxy)phosphoryl]oxypropyl] acetate
CID 135291453
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexoxypropyl] nonanoate
CID 175639671
[(2R)-1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonanoate
CID 155488640
[1-acetyloxy-3-[2-aminoethoxy(hydroxy)phosphoryl]oxypropan-2-yl] hexacosanoate
CID 138185249
[3-(ethylcarbamoyloxy)-2-(4-oxopentoxy)propyl] N-ethylcarbamate
CID 58729864
2-[[(2R)-3-hexadecanoyloxy-2-octadecoxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 135397771
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] 2-tetradecylhexadecanoate
CID 100920722
2-[(3-acetyloxy-2-nonadecanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138200601
[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-docosoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-hexadecoxypropyl] octadecanoate;[3-[3,3-dimethylbutoxy(hydroxy)phosphoryl]oxy-2-octadecoxypropyl] octadecanoate;henicosane;methane;nonadecane;tricosane
CID 162081167
2-[(3-acetyloxy-2-tricosanoyloxypropoxy)-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 138232356
2-aminoethyl 2,3-dihexadecoxypropyl hydrogen phosphate
CID 4124837
2-aminoethyl 2,3-didecoxypropyl hydrogen phosphate
CID 175554203

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate?
The IUPAC name of [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate (CID 58331137) is [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate.
What is the SMILES notation for [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate?
The canonical SMILES for [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate is CC(=O)CCCO[C@@H](COC(C)=O)COP(=O)(O)OCCCC(C)=O.
What is the InChIKey of [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate?
The InChIKey is RLZHWQBIEOECMJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27O9P/c1-12(16)6-4-8-21-15(10-22-14(3)18)11-24-25(19,20)23-9-5-7-13(2)17/h15H,4-11H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate?
[(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate has a molecular weight of 382.35 g/mol, XLogP of 1.81, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[hydroxy(4-oxopentoxy)phosphoryl]oxy-2-(4-oxopentoxy)propyl] acetate is sourced from PubChem (CID 58331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).