[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane

C32H39N2O2P — CID 59919087

IUPAC[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane
SMILESCC1(C)c2ccccc2[C@H]2OC(CP(CC3=N[C@H]4[C@@H](O3)c3ccccc3C4(C)C)C3CCCCC3)=N[C@H]21
InChIInChI=1S/C32H39N2O2P/c1-31(2)23-16-10-8-14-21(23)27-29(31)33-25(35-27)18-37(20-12-6-5-7-13-20)19-26-34-30-28(36-26)22-15-9-11-17-24(22)32(30,3)4/h8-11,14-17,20,27-30H,5-7,12-13,18-19H2,1-4H3/t27-,28+,29-,30+,37?
InChIKeyPIRRXRUHLOOIEM-OIISRZTPSA-N
MW514.65 g/mol
LogP7.46
Rot. Bonds5

About [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane

[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane (PubChem CID 59919087) has the molecular formula C32H39N2O2P and a molecular weight of 514.65 g/mol. Its IUPAC name is [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane.

Molecular Properties

Compound Name[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane
PubChem CID59919087
Molecular FormulaC32H39N2O2P
Molecular Weight514.65 g/mol
Exact Mass514.27
IUPAC Name[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane
SMILESCC1(C)c2ccccc2[C@H]2OC(CP(CC3=N[C@H]4[C@@H](O3)c3ccccc3C4(C)C)C3CCCCC3)=N[C@H]21
InChIInChI=1S/C32H39N2O2P/c1-31(2)23-16-10-8-14-21(23)27-29(31)33-25(35-27)18-37(20-12-6-5-7-13-20)19-26-34-30-28(36-26)22-15-9-11-17-24(22)32(30,3)4/h8-11,14-17,20,27-30H,5-7,12-13,18-19H2,1-4H3/t27-,28+,29-,30+,37?
InChIKeyPIRRXRUHLOOIEM-OIISRZTPSA-N
XLogP7.46
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.65
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane?
The IUPAC name of [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane (CID 59919087) is [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane.
What is the SMILES notation for [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane?
The canonical SMILES for [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane is CC1(C)c2ccccc2[C@H]2OC(CP(CC3=N[C@H]4[C@@H](O3)c3ccccc3C4(C)C)C3CCCCC3)=N[C@H]21.
What is the InChIKey of [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane?
The InChIKey is PIRRXRUHLOOIEM-OIISRZTPSA-N. The full InChI is InChI=1S/C32H39N2O2P/c1-31(2)23-16-10-8-14-21(23)27-29(31)33-25(35-27)18-37(20-12-6-5-7-13-20)19-26-34-30-28(36-26)22-15-9-11-17-24(22)32(30,3)4/h8-11,14-17,20,27-30H,5-7,12-13,18-19H2,1-4H3/t27-,28+,29-,30+,37?.
What are the key properties of [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane?
[(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane has a molecular weight of 514.65 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl-[[(3aS,8bR)-4,4-dimethyl-3a,8b-dihydroindeno[2,1-d][1,3]oxazol-2-yl]methyl]-cyclohexylphosphane is sourced from PubChem (CID 59919087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).