(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one

C23H26O4 — CID 12024391

IUPAC(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCC(=O)C[C@@H](c1ccccc1)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C23H26O4/c1-16(24)15-19(17-11-7-5-8-12-17)23(18-13-9-6-10-14-18)20(25)26-21(27-23)22(2,3)4/h5-14,19,21H,15H2,1-4H3/t19-,21+,23+/m0/s1
InChIKeyZRWGORSBMUANGH-XKCSPQBFSA-N
MW366.46 g/mol
LogP4.59
Rot. Bonds5

About (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one (PubChem CID 12024391) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one
PubChem CID12024391
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one
SMILESCC(=O)C[C@@H](c1ccccc1)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C23H26O4/c1-16(24)15-19(17-11-7-5-8-12-17)23(18-13-9-6-10-14-18)20(25)26-21(27-23)22(2,3)4/h5-14,19,21H,15H2,1-4H3/t19-,21+,23+/m0/s1
InChIKeyZRWGORSBMUANGH-XKCSPQBFSA-N
XLogP4.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,5R)-2-tert-butyl-5-(3,3-difluorocyclopentyl)-5-phenyl-1,3-dioxolan-4-one
CID 67565248
3-Phenyl-1,4-dioxaspiro[4.5]decan-2-one
CID 225561
ethyl (2R,4R,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
CID 24806513
(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
CID 101465855
(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
CID 101465856
ethyl (2R,4S,5R)-4-ethyl-2,5-bis(4-fluorophenyl)-1,3-dioxolane-4-carboxylate
CID 135067185
[(2S,3S,3aR,6aR)-3-tert-butyl-5-oxo-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139116729
(2S,5S)-2-tert-butyl-5-[(2R)-4-oxohexan-2-yl]-5-phenyl-1,3-dioxolan-4-one
CID 11461304
benzyl (2S,4R)-4-benzyl-5-oxo-2-propan-2-yl-1,3-dioxolane-2-carboxylate
CID 11462359
(2S,5S)-2-(tert-butyl)-5-phenyl-1,3-dioxolan-4-one
CID 10822800
3-[3-(1,3-Dioxolan-2-yl)phenyl]-1,1-diphenylpropan-2-one
CID 20767096
(2R,5R)-2-tert-butyl-5-(3-oxocyclopentyl)-5-phenyl-1,3-dioxolan-4-one
CID 54308540

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one (CID 12024391) is (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one is CC(=O)C[C@@H](c1ccccc1)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one?
The InChIKey is ZRWGORSBMUANGH-XKCSPQBFSA-N. The full InChI is InChI=1S/C23H26O4/c1-16(24)15-19(17-11-7-5-8-12-17)23(18-13-9-6-10-14-18)20(25)26-21(27-23)22(2,3)4/h5-14,19,21H,15H2,1-4H3/t19-,21+,23+/m0/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one has a molecular weight of 366.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-[(1S)-3-oxo-1-phenylbutyl]-5-phenyl-1,3-dioxolan-4-one is sourced from PubChem (CID 12024391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).