[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate

C24H45O9P — CID 91414379

IUPAC[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
SMILESCCCCCCCCCC(CCCCCCC)COP(=O)(O)OC1C(=O)O[C@H](C(O)CO)C1=O
InChIInChI=1S/C24H45O9P/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)18-31-34(29,30)33-23-21(27)22(20(26)17-25)32-24(23)28/h19-20,22-23,25-26H,3-18H2,1-2H3,(H,29,30)/t19?,20?,22-,23?/m1/s1
InChIKeyASMZAVCAIPSWMO-ADXQIFNLSA-N
MW508.59 g/mol
LogP4.45
Rot. Bonds21

About [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate

[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate (PubChem CID 91414379) has the molecular formula C24H45O9P and a molecular weight of 508.59 g/mol. Its IUPAC name is [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate.

Molecular Properties

Compound Name[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
PubChem CID91414379
Molecular FormulaC24H45O9P
Molecular Weight508.59 g/mol
Exact Mass508.28
IUPAC Name[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate
SMILESCCCCCCCCCC(CCCCCCC)COP(=O)(O)OC1C(=O)O[C@H](C(O)CO)C1=O
InChIInChI=1S/C24H45O9P/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)18-31-34(29,30)33-23-21(27)22(20(26)17-25)32-24(23)28/h19-20,22-23,25-26H,3-18H2,1-2H3,(H,29,30)/t19?,20?,22-,23?/m1/s1
InChIKeyASMZAVCAIPSWMO-ADXQIFNLSA-N
XLogP4.45
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.59
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] methyl hydrogen phosphate
CID 90707891
[(5R)-5-[(1S)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] dihydrogen phosphate
CID 7168051
bis(2-decylpentadecyl) hydrogen phosphate
CID 57320275
dialuminum;tris([(5S)-5-[(1R)-1,2-dihydroxyethyl]-2,4-dioxooxolan-3-yl] phosphate)
CID 10234436
[2-(3,5-dioxo-4-phosphonooxyoxolan-2-yl)-2-hydroxyethyl] dodecanoate
CID 10127324
bis(2-ethyloctyl) hydrogen phosphate
CID 15134822
2-hexyloctyl octan-2-yl hydrogen phosphate
CID 139608562
[(2S)-2-[(2R)-4-hexadecoxy-3,5-dioxooxolan-2-yl]-2-hydroxyethyl] acetate
CID 54245940
bis(2-methylheptadecyl) hydrogen phosphate
CID 102070249
8-[[chloro(2-heptylundecoxy)phosphoryl]oxymethyl]heptadecane
CID 11072206
2-hexyldodecoxy(phenyl)phosphinic acid
CID 10223298
dihexylphosphorylmethyl 2-ethylhexyl hydrogen phosphate
CID 100928697

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate?
The IUPAC name of [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate (CID 91414379) is [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate.
What is the SMILES notation for [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate?
The canonical SMILES for [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate is CCCCCCCCCC(CCCCCCC)COP(=O)(O)OC1C(=O)O[C@H](C(O)CO)C1=O.
What is the InChIKey of [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate?
The InChIKey is ASMZAVCAIPSWMO-ADXQIFNLSA-N. The full InChI is InChI=1S/C24H45O9P/c1-3-5-7-9-10-12-14-16-19(15-13-11-8-6-4-2)18-31-34(29,30)33-23-21(27)22(20(26)17-25)32-24(23)28/h19-20,22-23,25-26H,3-18H2,1-2H3,(H,29,30)/t19?,20?,22-,23?/m1/s1.
What are the key properties of [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate?
[(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate has a molecular weight of 508.59 g/mol, XLogP of 4.45, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl] 2-heptylundecyl hydrogen phosphate is sourced from PubChem (CID 91414379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).