[(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane

C28H32NOP — CID 134945619

IUPAC[(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1COC(C2=CCC[C@]23CCC=C3P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C28H32NOP/c1-27(2,3)24-20-30-26(29-24)23-16-10-18-28(23)19-11-17-25(28)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-17,24H,10-11,18-20H2,1-3H3/t24-,28-/m0/s1
InChIKeyNXWKTPRTANNESU-CUBQBAPOSA-N
MW429.54 g/mol
LogP6.35
Rot. Bonds4

About [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane

[(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane (PubChem CID 134945619) has the molecular formula C28H32NOP and a molecular weight of 429.54 g/mol. Its IUPAC name is [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane.

Molecular Properties

Compound Name[(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane
PubChem CID134945619
Molecular FormulaC28H32NOP
Molecular Weight429.54 g/mol
Exact Mass429.22
IUPAC Name[(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane
SMILESCC(C)(C)[C@@H]1COC(C2=CCC[C@]23CCC=C3P(c2ccccc2)c2ccccc2)=N1
InChIInChI=1S/C28H32NOP/c1-27(2,3)24-20-30-26(29-24)23-16-10-18-28(23)19-11-17-25(28)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-17,24H,10-11,18-20H2,1-3H3/t24-,28-/m0/s1
InChIKeyNXWKTPRTANNESU-CUBQBAPOSA-N
XLogP6.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.54
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-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 [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane?
The IUPAC name of [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane (CID 134945619) is [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane.
What is the SMILES notation for [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane?
The canonical SMILES for [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane is CC(C)(C)[C@@H]1COC(C2=CCC[C@]23CCC=C3P(c2ccccc2)c2ccccc2)=N1.
What is the InChIKey of [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane?
The InChIKey is NXWKTPRTANNESU-CUBQBAPOSA-N. The full InChI is InChI=1S/C28H32NOP/c1-27(2,3)24-20-30-26(29-24)23-16-10-18-28(23)19-11-17-25(28)31(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-17,24H,10-11,18-20H2,1-3H3/t24-,28-/m0/s1.
What are the key properties of [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane?
[(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane has a molecular weight of 429.54 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-9-[(4R)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]spiro[4.4]nona-3,8-dien-4-yl]-diphenylphosphane is sourced from PubChem (CID 134945619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).