[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate

C20H39O8P — CID 155804232

IUPAC[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C20H39O8P/c1-4-7-9-11-13-15-20(22)28-18(17-27-29(23,24)26-6-3)16-25-19(21)14-12-10-8-5-2/h18H,4-17H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyDEWJZYKSTLNNTR-GOSISDBHSA-N
MW438.50 g/mol
LogP4.93
Rot. Bonds19

About [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate

[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate (PubChem CID 155804232) has the molecular formula C20H39O8P and a molecular weight of 438.50 g/mol. Its IUPAC name is [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate.

Molecular Properties

Compound Name[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
PubChem CID155804232
Molecular FormulaC20H39O8P
Molecular Weight438.50 g/mol
Exact Mass438.24
IUPAC Name[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate
SMILESCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCC
InChIInChI=1S/C20H39O8P/c1-4-7-9-11-13-15-20(22)28-18(17-27-29(23,24)26-6-3)16-25-19(21)14-12-10-8-5-2/h18H,4-17H2,1-3H3,(H,23,24)/t18-/m1/s1
InChIKeyDEWJZYKSTLNNTR-GOSISDBHSA-N
XLogP4.93
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] icosanoate
CID 138220907
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] tricosanoate
CID 138142190
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate
CID 167530367
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 138266550
[3-[ethoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate
CID 138164766
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] icosanoate
CID 138192487
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] octadecanoate
CID 138158095
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptadecanoyloxypropan-2-yl] nonadecanoate
CID 138197064
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-nonadecanoyloxypropan-2-yl] pentacosanoate
CID 138164724
[1-dodecanoyloxy-3-[ethoxy(hydroxy)phosphoryl]oxypropan-2-yl] nonadecanoate
CID 138204495
[1-[ethoxy(hydroxy)phosphoryl]oxy-3-tricosanoyloxypropan-2-yl] tetracosanoate
CID 138117418
[(2R)-3-[ethoxy(hydroxy)phosphoryl]oxy-2-octanoyloxypropyl] decanoate;methane
CID 167530366

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
The IUPAC name of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate (CID 155804232) is [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate.
What is the SMILES notation for [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
The canonical SMILES for [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate is CCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCC.
What is the InChIKey of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
The InChIKey is DEWJZYKSTLNNTR-GOSISDBHSA-N. The full InChI is InChI=1S/C20H39O8P/c1-4-7-9-11-13-15-20(22)28-18(17-27-29(23,24)26-6-3)16-25-19(21)14-12-10-8-5-2/h18H,4-17H2,1-3H3,(H,23,24)/t18-/m1/s1.
What are the key properties of [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate?
[(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate has a molecular weight of 438.50 g/mol, XLogP of 4.93, 19 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[ethoxy(hydroxy)phosphoryl]oxy-3-heptanoyloxypropan-2-yl] octanoate is sourced from PubChem (CID 155804232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).