(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

C17H31O4P — CID 53240250

IUPAC(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESCCCCCCCCCCC[C@@H]1C[C@H]2C=CCO[P@@](=O)(O1)O2
InChIInChI=1S/C17H31O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h11,13,16-17H,2-10,12,14-15H2,1H3/t16-,17-,22+/m1/s1
InChIKeyYHQUPNIDZGPSPE-YVHKJVDXSA-N
MW330.41 g/mol
LogP5.78
Rot. Bonds10

About (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide

(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (PubChem CID 53240250) has the molecular formula C17H31O4P and a molecular weight of 330.41 g/mol. Its IUPAC name is (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.

Molecular Properties

Compound Name(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
PubChem CID53240250
Molecular FormulaC17H31O4P
Molecular Weight330.41 g/mol
Exact Mass330.20
IUPAC Name(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide
SMILESCCCCCCCCCCC[C@@H]1C[C@H]2C=CCO[P@@](=O)(O1)O2
InChIInChI=1S/C17H31O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h11,13,16-17H,2-10,12,14-15H2,1H3/t16-,17-,22+/m1/s1
InChIKeyYHQUPNIDZGPSPE-YVHKJVDXSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The IUPAC name of (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide (CID 53240250) is (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide.
What is the SMILES notation for (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The canonical SMILES for (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is CCCCCCCCCCC[C@@H]1C[C@H]2C=CCO[P@@](=O)(O1)O2.
What is the InChIKey of (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
The InChIKey is YHQUPNIDZGPSPE-YVHKJVDXSA-N. The full InChI is InChI=1S/C17H31O4P/c1-2-3-4-5-6-7-8-9-10-12-16-15-17-13-11-14-19-22(18,20-16)21-17/h11,13,16-17H,2-10,12,14-15H2,1H3/t16-,17-,22+/m1/s1.
What are the key properties of (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide?
(1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide has a molecular weight of 330.41 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,8R)-8-undecyl-2,9,10-trioxa-1λ5-phosphabicyclo[4.3.1]dec-4-ene 1-oxide is sourced from PubChem (CID 53240250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).