2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine

C24H32NOP — CID 134970395

IUPAC2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
SMILESCC1CCC2C(C1)OP(Cc1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C24H32NOP/c1-19-14-15-22-23(16-19)26-27(18-21-12-8-5-9-13-21)25(24(22,2)3)17-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3
InChIKeyZGCHPCQBWUJKSJ-UHFFFAOYSA-N
MW381.50 g/mol
LogP6.61
Rot. Bonds4

About 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine

2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine (PubChem CID 134970395) has the molecular formula C24H32NOP and a molecular weight of 381.50 g/mol. Its IUPAC name is 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine.

Molecular Properties

Compound Name2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
PubChem CID134970395
Molecular FormulaC24H32NOP
Molecular Weight381.50 g/mol
Exact Mass381.22
IUPAC Name2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
SMILESCC1CCC2C(C1)OP(Cc1ccccc1)N(Cc1ccccc1)C2(C)C
InChIInChI=1S/C24H32NOP/c1-19-14-15-22-23(16-19)26-27(18-21-12-8-5-9-13-21)25(24(22,2)3)17-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3
InChIKeyZGCHPCQBWUJKSJ-UHFFFAOYSA-N
XLogP6.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine with MolForge

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Launch Full Analysis

Related Compounds

(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-2-phenylethenyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 11653690
(4aS,7R,8aR)-3-benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
CID 101395643
(4aS,7R,8aR)-2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
CID 101395647
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913482
(1S,2R,5S)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 134913596
(2S,4aS,7R,8aR)-3-benzyl-2-[(1R,2R)-2-methoxy-1-phenylselanylpropyl]-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 134930797
3-Benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
CID 134970393
3-Benzyl-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine 2-oxide
CID 134970394
3-[Dideuterio(phenyl)methyl]-2-ethyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine
CID 134970462
(2S,4aS,7R,8aR)-4,4,7-trimethyl-3-[(E)-3-phenylprop-2-enyl]-2-(phenylselanylmethyl)-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10576245
(1R,2S,5R)-5-methyl-2-[2-[(1R)-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-2-yl]cyclohexan-1-ol
CID 10761226
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-propan-2-yl-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 10870786

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
The IUPAC name of 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine (CID 134970395) is 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine.
What is the SMILES notation for 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
The canonical SMILES for 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine is CC1CCC2C(C1)OP(Cc1ccccc1)N(Cc1ccccc1)C2(C)C.
What is the InChIKey of 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
The InChIKey is ZGCHPCQBWUJKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32NOP/c1-19-14-15-22-23(16-19)26-27(18-21-12-8-5-9-13-21)25(24(22,2)3)17-20-10-6-4-7-11-20/h4-13,19,22-23H,14-18H2,1-3H3.
What are the key properties of 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine?
2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine has a molecular weight of 381.50 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzyl-4,4,7-trimethyl-4a,5,6,7,8,8a-hexahydrobenzo[e][1,3,2]oxazaphosphinine is sourced from PubChem (CID 134970395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).