3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine

C19H30NOP — CID 134970462

IUPAC3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
SMILES[2H]C([2H])(c1ccccc1)N1P(CC)OC2CC(C)CCC2C1(C)C
InChIInChI=1S/C19H30NOP/c1-5-22-20(14-16-9-7-6-8-10-16)19(3,4)17-12-11-15(2)13-18(17)21-22/h6-10,15,17-18H,5,11-14H2,1-4H3/i14D2
InChIKeyXMXOYUSNLSVYEV-FNHLFAINSA-N
MW321.44 g/mol
LogP5.43
Rot. Bonds3

About 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine

3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine (PubChem CID 134970462) has the molecular formula C19H30NOP and a molecular weight of 321.44 g/mol. Its IUPAC name is 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine.

Molecular Properties

Compound Name3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
PubChem CID134970462
Molecular FormulaC19H30NOP
Molecular Weight321.44 g/mol
Exact Mass321.22
IUPAC Name3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
SMILES[2H]C([2H])(c1ccccc1)N1P(CC)OC2CC(C)CCC2C1(C)C
InChIInChI=1S/C19H30NOP/c1-5-22-20(14-16-9-7-6-8-10-16)19(3,4)17-12-11-15(2)13-18(17)21-22/h6-10,15,17-18H,5,11-14H2,1-4H3/i14D2
InChIKeyXMXOYUSNLSVYEV-FNHLFAINSA-N
XLogP5.43
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.44
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
The IUPAC name of 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine (CID 134970462) is 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine.
What is the SMILES notation for 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
The canonical SMILES for 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine is [2H]C([2H])(c1ccccc1)N1P(CC)OC2CC(C)CCC2C1(C)C.
What is the InChIKey of 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
The InChIKey is XMXOYUSNLSVYEV-FNHLFAINSA-N. The full InChI is InChI=1S/C19H30NOP/c1-5-22-20(14-16-9-7-6-8-10-16)19(3,4)17-12-11-15(2)13-18(17)21-22/h6-10,15,17-18H,5,11-14H2,1-4H3/i14D2.
What are the key properties of 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine has a molecular weight of 321.44 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine is sourced from PubChem (CID 134970462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).