2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole

C26H26NO4P — CID 135079577

IUPAC2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole
SMILESCC1(C)O[C@H](C2=NCCO2)[C@@H](c2ccccc2P(=O)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H26NO4P/c1-26(2)30-23(24(31-26)25-27-17-18-29-25)21-15-9-10-16-22(21)32(28,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,23-24H,17-18H2,1-2H3/t23-,24+/m1/s1
InChIKeyHAMZBDFZIPPSAI-RPWUZVMVSA-N
MW447.47 g/mol
LogP3.95
Rot. Bonds5

About 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole

2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 135079577) has the molecular formula C26H26NO4P and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole
PubChem CID135079577
Molecular FormulaC26H26NO4P
Molecular Weight447.47 g/mol
Exact Mass447.16
IUPAC Name2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole
SMILESCC1(C)O[C@H](C2=NCCO2)[C@@H](c2ccccc2P(=O)(c2ccccc2)c2ccccc2)O1
InChIInChI=1S/C26H26NO4P/c1-26(2)30-23(24(31-26)25-27-17-18-29-25)21-15-9-10-16-22(21)32(28,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,23-24H,17-18H2,1-2H3/t23-,24+/m1/s1
InChIKeyHAMZBDFZIPPSAI-RPWUZVMVSA-N
XLogP3.95
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4R,5S)-5-(4,5-dihydro-1,3-oxazol-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-diphenylphosphane
CID 101421162
N-cyclohexyl-2,5-diphenyl-1,3-dioxolan-4-imine
CID 135003751
(5S)-2-(2-diphenylphosphorylphenyl)-5-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 135023210
(4S)-2-[(4R,5R)-2-methyl-2-phenyl-5-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-dioxolan-4-yl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 10572225
(4R,5R)-4-diphenylphosphoryl-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11002919
(4R,5S)-4-diphenylphosphoryl-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazole
CID 11100511
(2R)-2-[(4S,5R)-2,2-dimethyl-5-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-dioxolan-4-yl]-N-methyl-2-phenylmethoxyethanimine oxide
CID 11144366
1-[(4S,5S)-5-ethenyl-2,2-dimethyl-5-(trityloxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
CID 11419733
1-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-methyl-2-trityloxyethanimine oxide
CID 11751479
(3aR,4R,6aS)-2,2-dimethyl-5-oxido-4-(trityloxymethyl)-4,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 15369240
[2-[(4R,5S)-2,2-dimethyl-5-[(4R)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]-1,3-dioxolan-4-yl]phenyl]-diphenylphosphane
CID 15605995
[2-[(4S,5R)-5-(4,5-dihydro-1,3-oxazol-2-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-diphenylphosphane
CID 16717579

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole (CID 135079577) is 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole is CC1(C)O[C@H](C2=NCCO2)[C@@H](c2ccccc2P(=O)(c2ccccc2)c2ccccc2)O1.
What is the InChIKey of 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is HAMZBDFZIPPSAI-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H26NO4P/c1-26(2)30-23(24(31-26)25-27-17-18-29-25)21-15-9-10-16-22(21)32(28,19-11-5-3-6-12-19)20-13-7-4-8-14-20/h3-16,23-24H,17-18H2,1-2H3/t23-,24+/m1/s1.
What are the key properties of 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole?
2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 447.47 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5R)-5-(2-diphenylphosphorylphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 135079577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).