[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid

C20H41O10P — CID 87857447

IUPAC[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OO
InChIInChI=1S/C20H41O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-15-17(30-24)16-29-20(18(22)14-21)31(25,26)27/h17-18,20-22,24H,2-16H2,1H3,(H2,25,26,27)/t17-,18?,20?/m1/s1
InChIKeyOVMYAKQPJDRGQU-PGYGNJIDSA-N
MW472.51 g/mol
LogP2.96
Rot. Bonds21

About [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid

[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 87857447) has the molecular formula C20H41O10P and a molecular weight of 472.51 g/mol. Its IUPAC name is [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
PubChem CID87857447
Molecular FormulaC20H41O10P
Molecular Weight472.51 g/mol
Exact Mass472.24
IUPAC Name[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCCCCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OO
InChIInChI=1S/C20H41O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-15-17(30-24)16-29-20(18(22)14-21)31(25,26)27/h17-18,20-22,24H,2-16H2,1H3,(H2,25,26,27)/t17-,18?,20?/m1/s1
InChIKeyOVMYAKQPJDRGQU-PGYGNJIDSA-N
XLogP2.96
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.51
LogP ≤ 52.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87060264
[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87522475
[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87523152
disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 18544761
[(2S)-2-hydroperoxy-3-hydroxypropyl] tetradecanoate
CID 57244353
[(2S)-3-hydroxy-2-[hydroxy-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]phosphoryl]oxypropyl] octadecanoate
CID 22085597
2,3,4,5,6-pentahydroxyhexyl hexadecanoate
CID 14914
[(2S,3S,4S)-2,3,4,5-tetrahydroxypentyl] docosanoate
CID 122404058
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octanoate
CID 22216382
[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dodecanoate
CID 11516104
2,3,4,5,6-pentahydroxyhexyl octadecanoate
CID 13476566
[2-(3-hydroxy-2-octadecanoyloxypropoxy)-3-octadecanoyloxypropyl] octadecanoate
CID 57207458

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?
The IUPAC name of [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 87857447) is [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid.
What is the SMILES notation for [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?
The canonical SMILES for [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid is CCCCCCCCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OO.
What is the InChIKey of [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?
The InChIKey is OVMYAKQPJDRGQU-PGYGNJIDSA-N. The full InChI is InChI=1S/C20H41O10P/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)28-15-17(30-24)16-29-20(18(22)14-21)31(25,26)27/h17-18,20-22,24H,2-16H2,1H3,(H2,25,26,27)/t17-,18?,20?/m1/s1.
What are the key properties of [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid?
[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 472.51 g/mol, XLogP of 2.96, 21 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 87857447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).