tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate

C24H33O4P — CID 70616526

IUPACtris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate
SMILESO=P(OCC1CC2C=CC1C2)(OCC1CC2C=CC1C2)OCC1CC2C=CC1C2
InChIInChI=1S/C24H33O4P/c25-29(26-13-22-10-16-1-4-19(22)7-16,27-14-23-11-17-2-5-20(23)8-17)28-15-24-12-18-3-6-21(24)9-18/h1-6,16-24H,7-15H2
InChIKeyOZPFZWVFMDHHDI-UHFFFAOYSA-N
MW416.50 g/mol
LogP5.78
Rot. Bonds9

About tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate

tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate (PubChem CID 70616526) has the molecular formula C24H33O4P and a molecular weight of 416.50 g/mol. Its IUPAC name is tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate.

Molecular Properties

Compound Nametris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate
PubChem CID70616526
Molecular FormulaC24H33O4P
Molecular Weight416.50 g/mol
Exact Mass416.21
IUPAC Nametris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate
SMILESO=P(OCC1CC2C=CC1C2)(OCC1CC2C=CC1C2)OCC1CC2C=CC1C2
InChIInChI=1S/C24H33O4P/c25-29(26-13-22-10-16-1-4-19(22)7-16,27-14-23-11-17-2-5-20(23)8-17)28-15-24-12-18-3-6-21(24)9-18/h1-6,16-24H,7-15H2
InChIKeyOZPFZWVFMDHHDI-UHFFFAOYSA-N
XLogP5.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.50
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl N-[[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxycarbonylamino]carbamate
CID 134883298
5-(2-methoxyethoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 59169045
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
5-[4-(2-bicyclo[2.2.1]hept-5-enylmethoxy)but-2-enoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 154203561
2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)oxirane
CID 71336937
[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methoxy-dimethylalumane
CID 16687358
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 124933514
5-[2-(2-methoxyethoxy)ethoxymethyl]bicyclo[2.2.1]hept-2-ene
CID 58241645
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
5-(3-methoxypropoxymethyl)bicyclo[2.2.1]hept-2-ene
CID 70640373
2-bicyclo[2.2.1]hept-5-enylmethyl 2-fluoroprop-2-enoate
CID 139381242
[(1S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl prop-2-enoate
CID 11816189

Frequently Asked Questions

What is the IUPAC name of tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate?
The IUPAC name of tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate (CID 70616526) is tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate.
What is the SMILES notation for tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate?
The canonical SMILES for tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate is O=P(OCC1CC2C=CC1C2)(OCC1CC2C=CC1C2)OCC1CC2C=CC1C2.
What is the InChIKey of tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate?
The InChIKey is OZPFZWVFMDHHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33O4P/c25-29(26-13-22-10-16-1-4-19(22)7-16,27-14-23-11-17-2-5-20(23)8-17)28-15-24-12-18-3-6-21(24)9-18/h1-6,16-24H,7-15H2.
What are the key properties of tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate?
tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate has a molecular weight of 416.50 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-bicyclo[2.2.1]hept-5-enylmethyl) phosphate is sourced from PubChem (CID 70616526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).