[(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite

C20H20NO7P — CID 134835500

IUPAC[(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite
SMILESOP(O)OC1C2N=C(c3ccccc3)O[C@H]2OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H20NO7P/c22-29(23)28-17-15-20(27-18(21-15)12-7-3-1-4-8-12)25-14-11-24-19(26-16(14)17)13-9-5-2-6-10-13/h1-10,14-17,19-20,22-23H,11H2/t14?,15?,16-,17?,19?,20-/m1/s1
InChIKeyILFRVTXHJTZTIZ-ZAOCBFKOSA-N
MW417.35 g/mol
LogP2.27
Rot. Bonds4

About [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite

[(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite (PubChem CID 134835500) has the molecular formula C20H20NO7P and a molecular weight of 417.35 g/mol. Its IUPAC name is [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite.

Molecular Properties

Compound Name[(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite
PubChem CID134835500
Molecular FormulaC20H20NO7P
Molecular Weight417.35 g/mol
Exact Mass417.10
IUPAC Name[(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite
SMILESOP(O)OC1C2N=C(c3ccccc3)O[C@H]2OC2COC(c3ccccc3)O[C@H]21
InChIInChI=1S/C20H20NO7P/c22-29(23)28-17-15-20(27-18(21-15)12-7-3-1-4-8-12)25-14-11-24-19(26-16(14)17)13-9-5-2-6-10-13/h1-10,14-17,19-20,22-23H,11H2/t14?,15?,16-,17?,19?,20-/m1/s1
InChIKeyILFRVTXHJTZTIZ-ZAOCBFKOSA-N
XLogP2.27
TPSA98.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.35
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite?
The IUPAC name of [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite (CID 134835500) is [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite.
What is the SMILES notation for [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite?
The canonical SMILES for [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite is OP(O)OC1C2N=C(c3ccccc3)O[C@H]2OC2COC(c3ccccc3)O[C@H]21.
What is the InChIKey of [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite?
The InChIKey is ILFRVTXHJTZTIZ-ZAOCBFKOSA-N. The full InChI is InChI=1S/C20H20NO7P/c22-29(23)28-17-15-20(27-18(21-15)12-7-3-1-4-8-12)25-14-11-24-19(26-16(14)17)13-9-5-2-6-10-13/h1-10,14-17,19-20,22-23H,11H2/t14?,15?,16-,17?,19?,20-/m1/s1.
What are the key properties of [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite?
[(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite has a molecular weight of 417.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,9R)-5,11-diphenyl-2,4,10,12-tetraoxa-6-azatricyclo[7.4.0.03,7]tridec-5-en-8-yl] dihydrogen phosphite is sourced from PubChem (CID 134835500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).