2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione

C28H26O5 — CID 101353890

IUPAC2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](c2ccccc2)(C(C(=O)c2ccccc2)C(=O)c2ccccc2)O1
InChIInChI=1S/C28H26O5/c1-27(2,3)26-32-25(31)28(33-26,21-17-11-6-12-18-21)22(23(29)19-13-7-4-8-14-19)24(30)20-15-9-5-10-16-20/h4-18,22,26H,1-3H3/t26-,28-/m1/s1
InChIKeyOEKFOTWKYHZGBC-IXCJQBJRSA-N
MW442.51 g/mol
LogP5.21
Rot. Bonds6

About 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione

2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione (PubChem CID 101353890) has the molecular formula C28H26O5 and a molecular weight of 442.51 g/mol. Its IUPAC name is 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione.

Molecular Properties

Compound Name2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione
PubChem CID101353890
Molecular FormulaC28H26O5
Molecular Weight442.51 g/mol
Exact Mass442.18
IUPAC Name2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](c2ccccc2)(C(C(=O)c2ccccc2)C(=O)c2ccccc2)O1
InChIInChI=1S/C28H26O5/c1-27(2,3)26-32-25(31)28(33-26,21-17-11-6-12-18-21)22(23(29)19-13-7-4-8-14-19)24(30)20-15-9-5-10-16-20/h4-18,22,26H,1-3H3/t26-,28-/m1/s1
InChIKeyOEKFOTWKYHZGBC-IXCJQBJRSA-N
XLogP5.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.51
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-tert-butyl-5-[hydroxy(phenyl)methyl]-5-phenyl-1,3-dioxolan-4-one
CID 101350296
2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 11272311
3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione
CID 102252985
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
(2S,5S)-2-tert-butyl-5-[(1R)-1-(3,4-dimethoxyphenyl)-2-nitroethyl]-5-phenyl-1,3-dioxolan-4-one
CID 11189586
(2S,5R)-5-[4,5-bis(4-methylphenyl)furan-3-yl]-2-tert-butyl-5-phenyl-1,3-dioxolan-4-one
CID 101353895
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
CID 11630460
(5S)-5-(1,3-dioxo-1,3-diphenylpropan-2-yl)-1,3-dimethyl-5-phenylimidazolidine-2,4-dione;(5R)-5-(1,3-dioxo-1,3-diphenylpropan-2-yl)-1,3-dimethyl-5-phenylimidazolidine-2,4-dione
CID 139037842
(2S,4R)-3-benzoyl-2-tert-butyl-4-(2-methylpropyl)-1,3-oxazolidin-5-one
CID 15172348
1-phenyl-2-(trichloro-λ4-tellanyl)propan-1-one
CID 134927288
2-benzoyl-3,3-dimethylbutanoic acid
CID 19596612
4-methyl-3,3-diphenyloxetan-2-one
CID 87128562

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione?
The IUPAC name of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione (CID 101353890) is 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione.
What is the SMILES notation for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione?
The canonical SMILES for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione is CC(C)(C)[C@@H]1OC(=O)[C@@](c2ccccc2)(C(C(=O)c2ccccc2)C(=O)c2ccccc2)O1.
What is the InChIKey of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione?
The InChIKey is OEKFOTWKYHZGBC-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H26O5/c1-27(2,3)26-32-25(31)28(33-26,21-17-11-6-12-18-21)22(23(29)19-13-7-4-8-14-19)24(30)20-15-9-5-10-16-20/h4-18,22,26H,1-3H3/t26-,28-/m1/s1.
What are the key properties of 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione?
2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione has a molecular weight of 442.51 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-1,3-diphenylpropane-1,3-dione is sourced from PubChem (CID 101353890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).