(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

C17H25N2OP — CID 23421674

IUPAC(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESC=C[C@H](OP1N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1
InChIInChI=1S/C17H25N2OP/c1-4-17(14-10-6-5-7-11-14)20-21-18(2)15-12-8-9-13-16(15)19(21)3/h4-7,10-11,15-17H,1,8-9,12-13H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyGPAUQKZJHVVEOD-ZACQAIPSSA-N
MW304.37 g/mol
LogP4.35
Rot. Bonds4

About (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole

(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (PubChem CID 23421674) has the molecular formula C17H25N2OP and a molecular weight of 304.37 g/mol. Its IUPAC name is (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole.

Molecular Properties

Compound Name(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
PubChem CID23421674
Molecular FormulaC17H25N2OP
Molecular Weight304.37 g/mol
Exact Mass304.17
IUPAC Name(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole
SMILESC=C[C@H](OP1N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1
InChIInChI=1S/C17H25N2OP/c1-4-17(14-10-6-5-7-11-14)20-21-18(2)15-12-8-9-13-16(15)19(21)3/h4-7,10-11,15-17H,1,8-9,12-13H2,2-3H3/t15-,16-,17+/m1/s1
InChIKeyGPAUQKZJHVVEOD-ZACQAIPSSA-N
XLogP4.35
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The IUPAC name of (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole (CID 23421674) is (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole.
What is the SMILES notation for (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The canonical SMILES for (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is C=C[C@H](OP1N(C)[C@@H]2CCCC[C@H]2N1C)c1ccccc1.
What is the InChIKey of (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
The InChIKey is GPAUQKZJHVVEOD-ZACQAIPSSA-N. The full InChI is InChI=1S/C17H25N2OP/c1-4-17(14-10-6-5-7-11-14)20-21-18(2)15-12-8-9-13-16(15)19(21)3/h4-7,10-11,15-17H,1,8-9,12-13H2,2-3H3/t15-,16-,17+/m1/s1.
What are the key properties of (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole?
(3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole has a molecular weight of 304.37 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-1,3-dimethyl-2-[(1S)-1-phenylprop-2-enoxy]-3a,4,5,6,7,7a-hexahydrobenzo[d][1,3,2]diazaphosphole is sourced from PubChem (CID 23421674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).