[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid

C18H35O10P — CID 87522475

IUPAC[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCC
InChIInChI=1S/C18H35O10P/c1-3-5-7-9-16(21)26-12-14(28-17(22)10-8-6-4-2)13-27-18(15(20)11-19)29(23,24)25/h14-15,18-20H,3-13H2,1-2H3,(H2,23,24,25)/t14-,15?,18?/m1/s1
InChIKeySOTWYZOANQNUSI-KSTDHSDQSA-N
MW442.44 g/mol
LogP1.48
Rot. Bonds17

About [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid

[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 87522475) has the molecular formula C18H35O10P and a molecular weight of 442.44 g/mol. Its IUPAC name is [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
PubChem CID87522475
Molecular FormulaC18H35O10P
Molecular Weight442.44 g/mol
Exact Mass442.20
IUPAC Name[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCC
InChIInChI=1S/C18H35O10P/c1-3-5-7-9-16(21)26-12-14(28-17(22)10-8-6-4-2)13-27-18(15(20)11-19)29(23,24)25/h14-15,18-20H,3-13H2,1-2H3,(H2,23,24,25)/t14-,15?,18?/m1/s1
InChIKeySOTWYZOANQNUSI-KSTDHSDQSA-N
XLogP1.48
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 51.48
H-Bond Donors ≤ 54
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

[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87060264
[1-[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87523152
[1-[(2R)-2-hydroperoxy-3-tetradecanoyloxypropoxy]-2,3-dihydroxypropyl]phosphonic acid
CID 87857447
disodium;[3-(2,3-dihydroxy-1-phosphonatopropoxy)-2-hexadecanoyloxypropyl] hexadecanoate
CID 18544761
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate
CID 87504718
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817339
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) pentatriacontanoate
CID 165297758
(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate
CID 131754970
(3-heptadecanoyloxy-2-octacosanoyloxypropyl) octacosanoate
CID 165213854

Frequently Asked Questions

What is the IUPAC name of [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The IUPAC name of [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 87522475) is [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid.
What is the SMILES notation for [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The canonical SMILES for [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid is CCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCC.
What is the InChIKey of [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The InChIKey is SOTWYZOANQNUSI-KSTDHSDQSA-N. The full InChI is InChI=1S/C18H35O10P/c1-3-5-7-9-16(21)26-12-14(28-17(22)10-8-6-4-2)13-27-18(15(20)11-19)29(23,24)25/h14-15,18-20H,3-13H2,1-2H3,(H2,23,24,25)/t14-,15?,18?/m1/s1.
What are the key properties of [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
[1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 442.44 g/mol, XLogP of 1.48, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R)-2,3-di(hexanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 87522475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).