(4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide

C13H18NO2P — CID 101397054

IUPAC(4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide
SMILESO=P1(c2ccccc2)N[C@@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C13H18NO2P/c15-17(12-7-2-1-3-8-12)14-13-9-5-4-6-11(13)10-16-17/h1-3,7-8,11,13H,4-6,9-10H2,(H,14,15)/t11-,13-,17?/m1/s1
InChIKeyMUSKYBCHMKBRDH-MURHOUPQSA-N
MW251.27 g/mol
LogP2.68
Rot. Bonds1

About (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide

(4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide (PubChem CID 101397054) has the molecular formula C13H18NO2P and a molecular weight of 251.27 g/mol. Its IUPAC name is (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide.

Molecular Properties

Compound Name(4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide
PubChem CID101397054
Molecular FormulaC13H18NO2P
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name(4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide
SMILESO=P1(c2ccccc2)N[C@@H]2CCCC[C@@H]2CO1
InChIInChI=1S/C13H18NO2P/c15-17(12-7-2-1-3-8-12)14-13-9-5-4-6-11(13)10-16-17/h1-3,7-8,11,13H,4-6,9-10H2,(H,14,15)/t11-,13-,17?/m1/s1
InChIKeyMUSKYBCHMKBRDH-MURHOUPQSA-N
XLogP2.68
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide?
The IUPAC name of (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide (CID 101397054) is (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide.
What is the SMILES notation for (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide?
The canonical SMILES for (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide is O=P1(c2ccccc2)N[C@@H]2CCCC[C@@H]2CO1.
What is the InChIKey of (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide?
The InChIKey is MUSKYBCHMKBRDH-MURHOUPQSA-N. The full InChI is InChI=1S/C13H18NO2P/c15-17(12-7-2-1-3-8-12)14-13-9-5-4-6-11(13)10-16-17/h1-3,7-8,11,13H,4-6,9-10H2,(H,14,15)/t11-,13-,17?/m1/s1.
What are the key properties of (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide?
(4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide has a molecular weight of 251.27 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-phenyl-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3,2]oxazaphosphinine 2-oxide is sourced from PubChem (CID 101397054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).