[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium

C24H29NOP+ — CID 11862873

IUPAC[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1C([NH3+])=C(c3ccccc3)[P@](=O)(Cc3ccccc3)[C@@H]1C2
InChIInChI=1S/C24H28NOP/c1-24(2)18-13-19(24)21-20(14-18)27(26,15-16-9-5-3-6-10-16)23(22(21)25)17-11-7-4-8-12-17/h3-12,18-21H,13-15,25H2,1-2H3/p+1/t18-,19+,20+,21-,27-/m0/s1
InChIKeyIRGYKPHHAIGJOT-KMCONYDASA-O
MW378.48 g/mol
LogP5.22
Rot. Bonds3

About [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium

[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium (PubChem CID 11862873) has the molecular formula C24H29NOP+ and a molecular weight of 378.48 g/mol. Its IUPAC name is [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium.

Molecular Properties

Compound Name[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium
PubChem CID11862873
Molecular FormulaC24H29NOP+
Molecular Weight378.48 g/mol
Exact Mass378.20
IUPAC Name[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium
SMILESCC1(C)[C@H]2C[C@@H]1[C@@H]1C([NH3+])=C(c3ccccc3)[P@](=O)(Cc3ccccc3)[C@@H]1C2
InChIInChI=1S/C24H28NOP/c1-24(2)18-13-19(24)21-20(14-18)27(26,15-16-9-5-3-6-10-16)23(22(21)25)17-11-7-4-8-12-17/h3-12,18-21H,13-15,25H2,1-2H3/p+1/t18-,19+,20+,21-,27-/m0/s1
InChIKeyIRGYKPHHAIGJOT-KMCONYDASA-O
XLogP5.22
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium with MolForge

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Related Compounds

2-[(1R,3S)-3-(1-benzyl-4-methyl-1-oxo-5-phenyl-2,3-dihydro-1λ5-phosphol-2-yl)-2,2-dimethylcyclopropyl]acetonitrile
CID 12967418
1-benzyl-2,2,4-trimethyl-5-phenyl-3H-1λ5-phosphole 1-oxide
CID 23280037
(1R)-2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596376
(1S,2S,3R,5S)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 67232275
(1R,2R,3R,5R)-2-(benzylamino)-6,6-dimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 68529482
(1S,2R,3R,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol
CID 26737073
(1R,2R,3S,3aS,4aR,5aS,6aS)-1-benzyl-3,5,5,6a-tetramethyl-1-oxo-2-phenyl-2,3a,4,4a,5a,6-hexahydrocyclopropa[f]phosphindol-3-ol
CID 11861495
[2-phenyl-1-[(1S,2S,6R,8S)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl] carbamate
CID 175051700
ethyl (2S)-2-[[(1S,2S,3R,5S)-6,6-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-3-carbonyl]amino]-3-phenylpropanoate
CID 102413255
(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
CID 141314175
(1S,2S,3R,5R)-2,6,6-trimethyl-3-phenoxybicyclo[3.1.1]heptane
CID 10988075
(2S,3R)-2-(diphenoxyphosphanylmethyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-ol
CID 141088257

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium?
The IUPAC name of [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium (CID 11862873) is [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium.
What is the SMILES notation for [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium?
The canonical SMILES for [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium is CC1(C)[C@H]2C[C@@H]1[C@@H]1C([NH3+])=C(c3ccccc3)[P@](=O)(Cc3ccccc3)[C@@H]1C2.
What is the InChIKey of [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium?
The InChIKey is IRGYKPHHAIGJOT-KMCONYDASA-O. The full InChI is InChI=1S/C24H28NOP/c1-24(2)18-13-19(24)21-20(14-18)27(26,15-16-9-5-3-6-10-16)23(22(21)25)17-11-7-4-8-12-17/h3-12,18-21H,13-15,25H2,1-2H3/p+1/t18-,19+,20+,21-,27-/m0/s1.
What are the key properties of [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium?
[(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium has a molecular weight of 378.48 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S,6R,8S)-5-benzyl-9,9-dimethyl-5-oxo-4-phenyl-5λ5-phosphatricyclo[6.1.1.02,6]dec-3-en-3-yl]azanium is sourced from PubChem (CID 11862873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).