2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide

C42H84O12P2 — CID 10259946

IUPAC2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide
SMILESCCCCCCCCO[C@H](COCCCCCCCCCCCCCCCCOC[C@H](COP1(=O)OCCO1)OCCCCCCCC)COP1(=O)OCCO1
InChIInChI=1S/C42H84O12P2/c1-3-5-7-9-23-27-31-47-41(39-53-55(43)49-33-34-50-55)37-45-29-25-21-19-17-15-13-11-12-14-16-18-20-22-26-30-46-38-42(40-54-56(44)51-35-36-52-56)48-32-28-24-10-8-6-4-2/h41-42H,3-40H2,1-2H3/t41-,42-/m1/s1
InChIKeyGWTGOKDKEBFQCW-NCRNUEESSA-N
MW843.07 g/mol
LogP12.32
Rot. Bonds43

About 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide

2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide (PubChem CID 10259946) has the molecular formula C42H84O12P2 and a molecular weight of 843.07 g/mol. Its IUPAC name is 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide.

Molecular Properties

Compound Name2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide
PubChem CID10259946
Molecular FormulaC42H84O12P2
Molecular Weight843.07 g/mol
Exact Mass842.54
IUPAC Name2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide
SMILESCCCCCCCCO[C@H](COCCCCCCCCCCCCCCCCOC[C@H](COP1(=O)OCCO1)OCCCCCCCC)COP1(=O)OCCO1
InChIInChI=1S/C42H84O12P2/c1-3-5-7-9-23-27-31-47-41(39-53-55(43)49-33-34-50-55)37-45-29-25-21-19-17-15-13-11-12-14-16-18-20-22-26-30-46-38-42(40-54-56(44)51-35-36-52-56)48-32-28-24-10-8-6-4-2/h41-42H,3-40H2,1-2H3/t41-,42-/m1/s1
InChIKeyGWTGOKDKEBFQCW-NCRNUEESSA-N
XLogP12.32
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds43
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.07
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide with MolForge

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Related Compounds

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1-[2,3-bis(4-bromobutoxy)propoxy]hexadecane
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1-[(2S)-2-octadecoxypentoxy]octadecane
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CID 57128111
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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide?
The IUPAC name of 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide (CID 10259946) is 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide.
What is the SMILES notation for 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide?
The canonical SMILES for 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide is CCCCCCCCO[C@H](COCCCCCCCCCCCCCCCCOC[C@H](COP1(=O)OCCO1)OCCCCCCCC)COP1(=O)OCCO1.
What is the InChIKey of 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide?
The InChIKey is GWTGOKDKEBFQCW-NCRNUEESSA-N. The full InChI is InChI=1S/C42H84O12P2/c1-3-5-7-9-23-27-31-47-41(39-53-55(43)49-33-34-50-55)37-45-29-25-21-19-17-15-13-11-12-14-16-18-20-22-26-30-46-38-42(40-54-56(44)51-35-36-52-56)48-32-28-24-10-8-6-4-2/h41-42H,3-40H2,1-2H3/t41-,42-/m1/s1.
What are the key properties of 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide?
2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide has a molecular weight of 843.07 g/mol, XLogP of 12.32, 43 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-octoxy-3-[16-[(2R)-2-octoxy-3-[(2-oxo-1,3,2lambda5-dioxaphospholan-2-yl)oxy]propoxy]hexadecoxy]propoxy]-1,3,2lambda5-dioxaphospholane 2-oxide is sourced from PubChem (CID 10259946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).