(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol

C21H33N2O2P — CID 10248961

IUPAC(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)C(O)/C=C/c1ccccc1
InChIInChI=1S/C21H33N2O2P/c1-16(2)22-19-12-8-9-13-20(19)23(17(3)4)26(22,25)21(24)15-14-18-10-6-5-7-11-18/h5-7,10-11,14-17,19-21,24H,8-9,12-13H2,1-4H3/b15-14+/t19-,20-,21?/m1/s1
InChIKeyNIDBEXZFBBBXPC-DSDRHKEUSA-N
MW376.48 g/mol
LogP4.96
Rot. Bonds5

About (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol

(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol (PubChem CID 10248961) has the molecular formula C21H33N2O2P and a molecular weight of 376.48 g/mol. Its IUPAC name is (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol
PubChem CID10248961
Molecular FormulaC21H33N2O2P
Molecular Weight376.48 g/mol
Exact Mass376.23
IUPAC Name(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol
SMILESCC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)C(O)/C=C/c1ccccc1
InChIInChI=1S/C21H33N2O2P/c1-16(2)22-19-12-8-9-13-20(19)23(17(3)4)26(22,25)21(24)15-14-18-10-6-5-7-11-18/h5-7,10-11,14-17,19-21,24H,8-9,12-13H2,1-4H3/b15-14+/t19-,20-,21?/m1/s1
InChIKeyNIDBEXZFBBBXPC-DSDRHKEUSA-N
XLogP4.96
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol with MolForge

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Related Compounds

(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-one
CID 5471631
[(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
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
[(1S)-1-[(3aS,7aS)-1,3-dibenzyl-2-oxo-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-enyl] benzoate
CID 6712849
(E,4R,5S)-5-cyclohexyl-5-hydroxy-4-methyl-1-phenylpent-1-en-3-one
CID 11459971
(E)-2-cyclohexyl-3,5-diphenylpent-4-enal
CID 54752589
trimethyl(2-phenylethenyl)phosphanium
CID 69015838
3-phenylprop-2-ene-1,1-diol
CID 54432533
(2S)-1-(1-carboxy-3-phenylprop-2-enyl)pyrrolidine-2-carboxylic acid
CID 90960335
(E,2R,3R)-3-hydroxy-2-methyl-1,5-diphenylpent-4-en-1-one
CID 15271770
2-hydroxy-4-phenyl-N,N-di(propan-2-yl)but-3-enamide
CID 71399566
(E)-N-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-1-naphthalen-1-ylmethanimine
CID 177412797

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol?
The IUPAC name of (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol (CID 10248961) is (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol is CC(C)N1[C@@H]2CCCC[C@H]2N(C(C)C)P1(=O)C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol?
The InChIKey is NIDBEXZFBBBXPC-DSDRHKEUSA-N. The full InChI is InChI=1S/C21H33N2O2P/c1-16(2)22-19-12-8-9-13-20(19)23(17(3)4)26(22,25)21(24)15-14-18-10-6-5-7-11-18/h5-7,10-11,14-17,19-21,24H,8-9,12-13H2,1-4H3/b15-14+/t19-,20-,21?/m1/s1.
What are the key properties of (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol?
(E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol has a molecular weight of 376.48 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3aR,7aR)-2-oxo-1,3-di(propan-2-yl)-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphol-2-yl]-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 10248961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).