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

C25H28O5 — CID 102252985

IUPAC3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](c1ccccc1)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C25H28O5/c1-16(26)20(17(2)27)21(18-12-8-6-9-13-18)25(19-14-10-7-11-15-19)22(28)29-23(30-25)24(3,4)5/h6-15,20-21,23H,1-5H3/t21-,23-,25-/m1/s1
InChIKeyZVUZPFVEFMQLNE-GZGNHOFSSA-N
MW408.49 g/mol
LogP4.41
Rot. Bonds6

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

3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione (PubChem CID 102252985) has the molecular formula C25H28O5 and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione
PubChem CID102252985
Molecular FormulaC25H28O5
Molecular Weight408.49 g/mol
Exact Mass408.19
IUPAC Name3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)[C@@H](c1ccccc1)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O
InChIInChI=1S/C25H28O5/c1-16(26)20(17(2)27)21(18-12-8-6-9-13-18)25(19-14-10-7-11-15-19)22(28)29-23(30-25)24(3,4)5/h6-15,20-21,23H,1-5H3/t21-,23-,25-/m1/s1
InChIKeyZVUZPFVEFMQLNE-GZGNHOFSSA-N
XLogP4.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.41
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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Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione?
The IUPAC name of 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione (CID 102252985) is 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione?
The canonical SMILES for 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione is CC(=O)C(C(C)=O)[C@@H](c1ccccc1)[C@@]1(c2ccccc2)O[C@H](C(C)(C)C)OC1=O.
What is the InChIKey of 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione?
The InChIKey is ZVUZPFVEFMQLNE-GZGNHOFSSA-N. The full InChI is InChI=1S/C25H28O5/c1-16(26)20(17(2)27)21(18-12-8-6-9-13-18)25(19-14-10-7-11-15-19)22(28)29-23(30-25)24(3,4)5/h6-15,20-21,23H,1-5H3/t21-,23-,25-/m1/s1.
What are the key properties of 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione?
3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione has a molecular weight of 408.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[(2S,4S)-2-tert-butyl-5-oxo-4-phenyl-1,3-dioxolan-4-yl]-phenylmethyl]pentane-2,4-dione is sourced from PubChem (CID 102252985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).