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

C30H59O10P — CID 87060264

IUPAC[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H59O10P/c1-3-5-7-9-11-13-15-17-19-21-28(33)38-24-26(25-39-30(27(32)23-31)41(35,36)37)40-29(34)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-32H,3-25H2,1-2H3,(H2,35,36,37)/t26-,27?,30?/m1/s1
InChIKeyUBXTXFRCHJGKGG-FVEFLQRYSA-N
MW610.77 g/mol
LogP6.16
Rot. Bonds29

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

[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid (PubChem CID 87060264) has the molecular formula C30H59O10P and a molecular weight of 610.77 g/mol. Its IUPAC name is [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid.

Molecular Properties

Compound Name[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
PubChem CID87060264
Molecular FormulaC30H59O10P
Molecular Weight610.77 g/mol
Exact Mass610.38
IUPAC Name[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid
SMILESCCCCCCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C30H59O10P/c1-3-5-7-9-11-13-15-17-19-21-28(33)38-24-26(25-39-30(27(32)23-31)41(35,36)37)40-29(34)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-32H,3-25H2,1-2H3,(H2,35,36,37)/t26-,27?,30?/m1/s1
InChIKeyUBXTXFRCHJGKGG-FVEFLQRYSA-N
XLogP6.16
TPSA159.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.77
LogP ≤ 56.16
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(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
[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(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The IUPAC name of [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid (CID 87060264) is [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid.
What is the SMILES notation for [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The canonical SMILES for [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid is CCCCCCCCCCCC(=O)OC[C@H](COC(C(O)CO)P(=O)(O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
The InChIKey is UBXTXFRCHJGKGG-FVEFLQRYSA-N. The full InChI is InChI=1S/C30H59O10P/c1-3-5-7-9-11-13-15-17-19-21-28(33)38-24-26(25-39-30(27(32)23-31)41(35,36)37)40-29(34)22-20-18-16-14-12-10-8-6-4-2/h26-27,30-32H,3-25H2,1-2H3,(H2,35,36,37)/t26-,27?,30?/m1/s1.
What are the key properties of [1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid?
[1-[(2R)-2,3-di(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid has a molecular weight of 610.77 g/mol, XLogP of 6.16, 29 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(dodecanoyloxy)propoxy]-2,3-dihydroxypropyl]phosphonic acid is sourced from PubChem (CID 87060264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).