[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane

C40H44NOP — CID 156656687

IUPAC[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane
SMILESCC1(C)C[C@@]2(CC(C)(C)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(C3=N[C@@H](C(C)(C)C)CO3)cccc21
InChIInChI=1S/C40H44NOP/c1-37(2,3)33-24-42-36(41-33)29-20-14-21-30-34(29)40(25-38(30,4)5)26-39(6,7)31-22-15-23-32(35(31)40)43(27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-23,33H,24-26H2,1-7H3/t33-,40-/m1/s1
InChIKeyXYDZSGKQCCOSIW-TUYDZOLPSA-N
MW585.77 g/mol
LogP8.28
Rot. Bonds4

About [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane

[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane (PubChem CID 156656687) has the molecular formula C40H44NOP and a molecular weight of 585.77 g/mol. Its IUPAC name is [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane
PubChem CID156656687
Molecular FormulaC40H44NOP
Molecular Weight585.77 g/mol
Exact Mass585.32
IUPAC Name[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane
SMILESCC1(C)C[C@@]2(CC(C)(C)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(C3=N[C@@H](C(C)(C)C)CO3)cccc21
InChIInChI=1S/C40H44NOP/c1-37(2,3)33-24-42-36(41-33)29-20-14-21-30-34(29)40(25-38(30,4)5)26-39(6,7)31-22-15-23-32(35(31)40)43(27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-23,33H,24-26H2,1-7H3/t33-,40-/m1/s1
InChIKeyXYDZSGKQCCOSIW-TUYDZOLPSA-N
XLogP8.28
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.77
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane?
The IUPAC name of [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane (CID 156656687) is [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane.
What is the SMILES notation for [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane?
The canonical SMILES for [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane is CC1(C)C[C@@]2(CC(C)(C)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(C3=N[C@@H](C(C)(C)C)CO3)cccc21.
What is the InChIKey of [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane?
The InChIKey is XYDZSGKQCCOSIW-TUYDZOLPSA-N. The full InChI is InChI=1S/C40H44NOP/c1-37(2,3)33-24-42-36(41-33)29-20-14-21-30-34(29)40(25-38(30,4)5)26-39(6,7)31-22-15-23-32(35(31)40)43(27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-23,33H,24-26H2,1-7H3/t33-,40-/m1/s1.
What are the key properties of [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane?
[(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane has a molecular weight of 585.77 g/mol, XLogP of 8.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4'-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,1,1',1'-tetramethyl-3,3'-spirobi[2H-indene]-4-yl]-diphenylphosphane is sourced from PubChem (CID 156656687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).