[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate

C27H43N2O3P — CID 54611469

IUPAC[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)P1(=O)N(CC(C)(C)C)[C@@H]2CCCC[C@H]2N1CC(C)(C)C
InChIInChI=1S/C27H43N2O3P/c1-21(30)32-25(18-17-22-13-9-8-10-14-22)33(31)28(19-26(2,3)4)23-15-11-12-16-24(23)29(33)20-27(5,6)7/h8-10,13-14,17-18,23-25H,11-12,15-16,19-20H2,1-7H3/b18-17+/t23-,24-,25?/m1/s1
InChIKeyKQTULTQMABLGLP-YOUGSHTCSA-N
MW474.63 g/mol
LogP6.80
Rot. Bonds6

About [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate

[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate (PubChem CID 54611469) has the molecular formula C27H43N2O3P and a molecular weight of 474.63 g/mol. Its IUPAC name is [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate
PubChem CID54611469
Molecular FormulaC27H43N2O3P
Molecular Weight474.63 g/mol
Exact Mass474.30
IUPAC Name[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate
SMILESCC(=O)OC(/C=C/c1ccccc1)P1(=O)N(CC(C)(C)C)[C@@H]2CCCC[C@H]2N1CC(C)(C)C
InChIInChI=1S/C27H43N2O3P/c1-21(30)32-25(18-17-22-13-9-8-10-14-22)33(31)28(19-26(2,3)4)23-15-11-12-16-24(23)29(33)20-27(5,6)7/h8-10,13-14,17-18,23-25H,11-12,15-16,19-20H2,1-7H3/b18-17+/t23-,24-,25?/m1/s1
InChIKeyKQTULTQMABLGLP-YOUGSHTCSA-N
XLogP6.80
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate?
The IUPAC name of [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate (CID 54611469) is [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate?
The canonical SMILES for [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate is CC(=O)OC(/C=C/c1ccccc1)P1(=O)N(CC(C)(C)C)[C@@H]2CCCC[C@H]2N1CC(C)(C)C.
What is the InChIKey of [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate?
The InChIKey is KQTULTQMABLGLP-YOUGSHTCSA-N. The full InChI is InChI=1S/C27H43N2O3P/c1-21(30)32-25(18-17-22-13-9-8-10-14-22)33(31)28(19-26(2,3)4)23-15-11-12-16-24(23)29(33)20-27(5,6)7/h8-10,13-14,17-18,23-25H,11-12,15-16,19-20H2,1-7H3/b18-17+/t23-,24-,25?/m1/s1.
What are the key properties of [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate?
[(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate has a molecular weight of 474.63 g/mol, XLogP of 6.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-[(3aR,7aR)-1,3-bis(2,2-dimethylpropyl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] acetate is sourced from PubChem (CID 54611469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).