1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one

C24H47BrClO6P — CID 10076891

IUPAC1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one
SMILESCCCCCCCCCCCC(=O)CCCCCCOC[C@H](COP(=O)(Cl)OCCBr)OC
InChIInChI=1S/C24H47BrClO6P/c1-3-4-5-6-7-8-9-10-13-16-23(27)17-14-11-12-15-19-30-21-24(29-2)22-32-33(26,28)31-20-18-25/h24H,3-22H2,1-2H3/t24-,33?/m1/s1
InChIKeyBMSBTXCOOKDRNU-HVQYUPJGSA-N
MW577.97 g/mol
LogP8.23
Rot. Bonds26

About 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one

1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one (PubChem CID 10076891) has the molecular formula C24H47BrClO6P and a molecular weight of 577.97 g/mol. Its IUPAC name is 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one.

Molecular Properties

Compound Name1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one
PubChem CID10076891
Molecular FormulaC24H47BrClO6P
Molecular Weight577.97 g/mol
Exact Mass576.20
IUPAC Name1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one
SMILESCCCCCCCCCCCC(=O)CCCCCCOC[C@H](COP(=O)(Cl)OCCBr)OC
InChIInChI=1S/C24H47BrClO6P/c1-3-4-5-6-7-8-9-10-13-16-23(27)17-14-11-12-15-19-30-21-24(29-2)22-32-33(26,28)31-20-18-25/h24H,3-22H2,1-2H3/t24-,33?/m1/s1
InChIKeyBMSBTXCOOKDRNU-HVQYUPJGSA-N
XLogP8.23
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.97
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-[hydroxy-[2-methoxy-3-(12-oxooctadecoxy)propoxy]phosphoryl]oxypropanoic acid
CID 10347213
2-bromoethyl [3-(7-butylundecoxy)-2-methoxypropyl] hydrogen phosphate
CID 10323811
fluoro-(2-methoxy-3-tetradecoxypropoxy)phosphinic acid
CID 11689532
[(2R)-1-[2-bromoethoxy(hydroxy)phosphoryl]oxy-3-decoxypropan-2-yl] acetate
CID 125496986
1-(3-hexoxy-2-methoxypropoxy)hexane
CID 163381100
chloro-(2-methoxycarbonyloxy-3-octadecoxypropoxy)phosphinic acid
CID 54015026
dihydroxy-[(2R)-2-methoxy-3-octadecoxypropoxy]-sulfanylidene-λ5-phosphane
CID 71719457
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] docosanoate
CID 52929647
2-aminoethyl (3-hexadecoxy-2-methoxypropyl) hydrogen phosphate
CID 24802202
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] heptadecanoate
CID 52929645
(1-hexadecoxy-3-phosphonooxypropan-2-yl) tetradecanoate
CID 10054421
3-[hydroxy-(2-methoxy-3-octadecoxypropoxy)phosphoryl]propyl-trimethylazanium
CID 88685870

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one?
The IUPAC name of 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one (CID 10076891) is 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one.
What is the SMILES notation for 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one?
The canonical SMILES for 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one is CCCCCCCCCCCC(=O)CCCCCCOC[C@H](COP(=O)(Cl)OCCBr)OC.
What is the InChIKey of 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one?
The InChIKey is BMSBTXCOOKDRNU-HVQYUPJGSA-N. The full InChI is InChI=1S/C24H47BrClO6P/c1-3-4-5-6-7-8-9-10-13-16-23(27)17-14-11-12-15-19-30-21-24(29-2)22-32-33(26,28)31-20-18-25/h24H,3-22H2,1-2H3/t24-,33?/m1/s1.
What are the key properties of 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one?
1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one has a molecular weight of 577.97 g/mol, XLogP of 8.23, 26 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-[2-bromoethoxy(chloro)phosphoryl]oxy-2-methoxypropoxy]octadecan-7-one is sourced from PubChem (CID 10076891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).