(1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide

C28H30NO2P — CID 11351247

IUPAC(1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide
SMILESCC1(C)COC(C[C@]2(c3ccccc3)CC[C@@H](c3ccccc3)[P@@]2(=O)c2ccccc2)=N1
InChIInChI=1S/C28H30NO2P/c1-27(2)21-31-26(29-27)20-28(23-14-8-4-9-15-23)19-18-25(22-12-6-3-7-13-22)32(28,30)24-16-10-5-11-17-24/h3-17,25H,18-21H2,1-2H3/t25-,28-,32-/m0/s1
InChIKeyQHLNKWWFNZDDIT-UPFZHXHPSA-N
MW443.53 g/mol
LogP6.70
Rot. Bonds5

About (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide

(1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide (PubChem CID 11351247) has the molecular formula C28H30NO2P and a molecular weight of 443.53 g/mol. Its IUPAC name is (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide.

Molecular Properties

Compound Name(1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide
PubChem CID11351247
Molecular FormulaC28H30NO2P
Molecular Weight443.53 g/mol
Exact Mass443.20
IUPAC Name(1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide
SMILESCC1(C)COC(C[C@]2(c3ccccc3)CC[C@@H](c3ccccc3)[P@@]2(=O)c2ccccc2)=N1
InChIInChI=1S/C28H30NO2P/c1-27(2)21-31-26(29-27)20-28(23-14-8-4-9-15-23)19-18-25(22-12-6-3-7-13-22)32(28,30)24-16-10-5-11-17-24/h3-17,25H,18-21H2,1-2H3/t25-,28-,32-/m0/s1
InChIKeyQHLNKWWFNZDDIT-UPFZHXHPSA-N
XLogP6.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide?
The IUPAC name of (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide (CID 11351247) is (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide.
What is the SMILES notation for (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide?
The canonical SMILES for (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide is CC1(C)COC(C[C@]2(c3ccccc3)CC[C@@H](c3ccccc3)[P@@]2(=O)c2ccccc2)=N1.
What is the InChIKey of (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide?
The InChIKey is QHLNKWWFNZDDIT-UPFZHXHPSA-N. The full InChI is InChI=1S/C28H30NO2P/c1-27(2)21-31-26(29-27)20-28(23-14-8-4-9-15-23)19-18-25(22-12-6-3-7-13-22)32(28,30)24-16-10-5-11-17-24/h3-17,25H,18-21H2,1-2H3/t25-,28-,32-/m0/s1.
What are the key properties of (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide?
(1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide has a molecular weight of 443.53 g/mol, XLogP of 6.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1,2,5-triphenyl-1λ5-phospholane 1-oxide is sourced from PubChem (CID 11351247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).