[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate

C22H42O9P- — CID 146036991

IUPAC[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO
InChIInChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+/t20-,21+/m0/s1
InChIKeyODSTWKSGFQDYQP-JLXVBKPDSA-M
MW481.54 g/mol
LogP3.00
Rot. Bonds22

About [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate

[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate (PubChem CID 146036991) has the molecular formula C22H42O9P- and a molecular weight of 481.54 g/mol. Its IUPAC name is [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate.

Molecular Properties

Compound Name[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
PubChem CID146036991
Molecular FormulaC22H42O9P-
Molecular Weight481.54 g/mol
Exact Mass481.26
IUPAC Name[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate
SMILESCCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO
InChIInChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+/t20-,21+/m0/s1
InChIKeyODSTWKSGFQDYQP-JLXVBKPDSA-M
XLogP3.00
TPSA145.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 171156742
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] phosphate
CID 71296223
sodium 2,3-dihydroxypropyl [(2R)-2,3-di(octadec-9-enoyloxy)propyl] phosphate
CID 162343472
[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
CID 154573399
sodium 2,3-dihydroxypropyl [(2R)-3-hexadecanoyloxy-2-[(9E,12E)-octadeca-9,12-dienoyl]oxypropyl] phosphate
CID 171042360
2,3-dihydroxypropyl [(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] phosphate
CID 140699960
azanium 2,3-dihydroxypropyl [(2R)-3-heptadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] phosphate
CID 5283513
2,3-dihydroxypropyl [3-(2-methylpentadecanoyloxy)-2-octadec-9-enoyloxypropyl] phosphate
CID 164806300
2-azaniumylethyl [(2R)-3-hydroxy-2-[(E)-octadec-11-enoyl]oxypropyl] phosphate
CID 146037271
sodium 2,3-dihydroxypropyl (2-hydroxy-3-octadec-9-enoyloxypropyl) phosphate
CID 139035771
[(2S)-2,3-dihydroxypropyl] [(2R)-2-hexadecanoyloxy-3-octadecanoyloxypropyl] phosphate
CID 71296222
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate
CID 91034799

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate?
The IUPAC name of [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate (CID 146036991) is [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate.
What is the SMILES notation for [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate?
The canonical SMILES for [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate is CCCCCC/C=C/CCCCCCCC(=O)O[C@H](CO)COP(=O)([O-])OC[C@@H](O)CO.
What is the InChIKey of [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate?
The InChIKey is ODSTWKSGFQDYQP-JLXVBKPDSA-M. The full InChI is InChI=1S/C22H43O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)31-21(17-24)19-30-32(27,28)29-18-20(25)16-23/h7-8,20-21,23-25H,2-6,9-19H2,1H3,(H,27,28)/p-1/b8-7+/t20-,21+/m0/s1.
What are the key properties of [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate?
[(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate has a molecular weight of 481.54 g/mol, XLogP of 3.00, 22 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,3-dihydroxypropyl] [(2R)-2-[(E)-hexadec-9-enoyl]oxy-3-hydroxypropyl] phosphate is sourced from PubChem (CID 146036991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).