[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate

C36H69O8P-2 — CID 86583407

IUPAC[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1
InChIKeyRWBVHFWDPWKJJF-UUWRZZSWSA-L
MW660.91 g/mol
LogP9.64
Rot. Bonds35

About [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate

[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate (PubChem CID 86583407) has the molecular formula C36H69O8P-2 and a molecular weight of 660.91 g/mol. Its IUPAC name is [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate.

Molecular Properties

Compound Name[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
PubChem CID86583407
Molecular FormulaC36H69O8P-2
Molecular Weight660.91 g/mol
Exact Mass660.47
IUPAC Name[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
SMILESCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1
InChIKeyRWBVHFWDPWKJJF-UUWRZZSWSA-L
XLogP9.64
TPSA125.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.91
LogP ≤ 59.64
H-Bond Donors ≤ 50
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

[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 10940978
[(2R)-3-[(Z)-octadec-9-enoyl]oxy-2-tetradecanoyloxypropyl] phosphate
CID 71627247
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
disodium;[(2S)-3-(13-acetamidotridecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59520971
dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 160909307
disodium;[(2R)-3-(13-acetamidotridecanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59521490
disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522015
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520840
disodium;[(2S)-3-(14-acetamidotetradecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 59522042
disodium;[(2S)-3-(15-acetamidopentadecanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522517

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate?
The IUPAC name of [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate (CID 86583407) is [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate.
What is the SMILES notation for [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate?
The canonical SMILES for [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate is CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate?
The InChIKey is RWBVHFWDPWKJJF-UUWRZZSWSA-L. The full InChI is InChI=1S/C36H71O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(37)42-32-34(33-43-45(39,40)41)44-36(38)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h34H,3-33H2,1-2H3,(H2,39,40,41)/p-2/t34-/m1/s1.
What are the key properties of [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate?
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate has a molecular weight of 660.91 g/mol, XLogP of 9.64, 35 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate is sourced from PubChem (CID 86583407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).