[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane

C36H38NOP — CID 101128144

IUPAC[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
SMILESCC1(C)[C@@H]2CC[C@]13CN(Cc1ccccc1)C(c1ccccc1P(c1ccccc1)c1ccccc1)OC3C2
InChIInChI=1S/C36H38NOP/c1-35(2)28-22-23-36(35)26-37(25-27-14-6-3-7-15-27)34(38-33(36)24-28)31-20-12-13-21-32(31)39(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-21,28,33-34H,22-26H2,1-2H3/t28-,33?,34?,36-/m1/s1
InChIKeyMYEXHHRAVRMCCG-ULQIXOPOSA-N
MW531.68 g/mol
LogP7.17
Rot. Bonds6

About [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane

[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane (PubChem CID 101128144) has the molecular formula C36H38NOP and a molecular weight of 531.68 g/mol. Its IUPAC name is [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane.

Molecular Properties

Compound Name[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
PubChem CID101128144
Molecular FormulaC36H38NOP
Molecular Weight531.68 g/mol
Exact Mass531.27
IUPAC Name[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane
SMILESCC1(C)[C@@H]2CC[C@]13CN(Cc1ccccc1)C(c1ccccc1P(c1ccccc1)c1ccccc1)OC3C2
InChIInChI=1S/C36H38NOP/c1-35(2)28-22-23-36(35)26-37(25-27-14-6-3-7-15-27)34(38-33(36)24-28)31-20-12-13-21-32(31)39(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-21,28,33-34H,22-26H2,1-2H3/t28-,33?,34?,36-/m1/s1
InChIKeyMYEXHHRAVRMCCG-ULQIXOPOSA-N
XLogP7.17
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.68
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,5R,7R)-3-chloro-10,10-dimethyl-3-phenyl-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10427575
[(1S,4S,6R,8R)-11,11-dimethyl-3-oxo-5-oxa-3λ4-thiatricyclo[6.2.1.01,6]undecan-4-yl]-diphenylphosphane
CID 102047202
(1S,5R,7R)-3-chloro-10,10-dimethyl-3-[(E)-4-phenylbut-2-enyl]-4-oxa-3λ4-selenatricyclo[5.2.1.01,5]decane
CID 10524885
(R)-[(1S,4R,6R,8R)-11,11-dimethyl-5-oxa-3-thiatricyclo[6.2.1.01,6]undecan-4-yl]-phenylmethanol
CID 100915102
(1-benzylaziridin-2-yl)-[(1R,5S,7S)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]methanone
CID 10429508
(1S,5R,7R)-10,10-dimethyl-3-phenyl-4-oxa-3-selenoniatricyclo[5.2.1.01,5]decane
CID 10699038
(5R)-4-benzyl-5-(chloromethyl)-2,2-dimethylmorpholine
CID 155289958
1-benzyl-4-[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine
CID 23310308
(2S)-2-amino-1-[(1S,5R,7R)-10,10-dimethyl-3,3-dioxo-3lambda6-thia-4-azatricyclo[5.2.1.01,5]decan-4-yl]-3-phenylpropan-1-one
CID 10893816
CID 102446434
CID 102446434
3-chloro-3,10,10-trimethyl-4-oxa-3λ4-telluratricyclo[5.2.1.01,5]decane
CID 85313585
(4R)-11,11-dimethyl-4-(trichloromethyl)-5-oxa-3-thiatricyclo[6.2.1.01,6]undecane
CID 134986465

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The IUPAC name of [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane (CID 101128144) is [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane.
What is the SMILES notation for [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The canonical SMILES for [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane is CC1(C)[C@@H]2CC[C@]13CN(Cc1ccccc1)C(c1ccccc1P(c1ccccc1)c1ccccc1)OC3C2.
What is the InChIKey of [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
The InChIKey is MYEXHHRAVRMCCG-ULQIXOPOSA-N. The full InChI is InChI=1S/C36H38NOP/c1-35(2)28-22-23-36(35)26-37(25-27-14-6-3-7-15-27)34(38-33(36)24-28)31-20-12-13-21-32(31)39(29-16-8-4-9-17-29)30-18-10-5-11-19-30/h3-21,28,33-34H,22-26H2,1-2H3/t28-,33?,34?,36-/m1/s1.
What are the key properties of [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane?
[2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane has a molecular weight of 531.68 g/mol, XLogP of 7.17, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,8R)-3-benzyl-11,11-dimethyl-5-oxa-3-azatricyclo[6.2.1.01,6]undecan-4-yl]phenyl]-diphenylphosphane is sourced from PubChem (CID 101128144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).