[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate

C18H36NO8P — CID 155295757

IUPAC[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C18H36NO8P/c1-3-5-7-9-11-18(21)27-16(14-24-17(20)10-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyHAAQIWCDKVSGSM-MRXNPFEDSA-N
MW425.46 g/mol
LogP3.08
Rot. Bonds18

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate (PubChem CID 155295757) has the molecular formula C18H36NO8P and a molecular weight of 425.46 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate.

Molecular Properties

Compound Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate
PubChem CID155295757
Molecular FormulaC18H36NO8P
Molecular Weight425.46 g/mol
Exact Mass425.22
IUPAC Name[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate
SMILESCCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN
InChIInChI=1S/C18H36NO8P/c1-3-5-7-9-11-18(21)27-16(14-24-17(20)10-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1
InChIKeyHAAQIWCDKVSGSM-MRXNPFEDSA-N
XLogP3.08
TPSA134.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
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

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-undecanoyloxypropyl] hexacosanoate
CID 134762256
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] docosanoate
CID 138165440
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-undecanoyloxypropan-2-yl] heptacosanoate
CID 138205000
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] henicosanoate
CID 138229083
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tridecanoyloxypropyl] pentacosanoate
CID 134757740
[1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-decanoyloxypropan-2-yl] docosanoate
CID 133028493
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-decanoyloxypropyl] pentadecanoate
CID 134780199
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-nonanoyloxypropan-2-yl] tetradecanoate
CID 163410151
[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] tetracosanoate
CID 134720643
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetracosanoyloxypropyl] pentacosanoate
CID 134762682
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-nonanoyloxypropyl] dodecanoate
CID 164890063
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] tricosanoate
CID 134784798

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate?
The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate (CID 155295757) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate.
What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate?
The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate is CCCCCCC(=O)O[C@H](COC(=O)CCCCC)COP(=O)(O)OCCN.
What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate?
The InChIKey is HAAQIWCDKVSGSM-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H36NO8P/c1-3-5-7-9-11-18(21)27-16(14-24-17(20)10-8-6-4-2)15-26-28(22,23)25-13-12-19/h16H,3-15,19H2,1-2H3,(H,22,23)/t16-/m1/s1.
What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate?
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate has a molecular weight of 425.46 g/mol, XLogP of 3.08, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] heptanoate is sourced from PubChem (CID 155295757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).