(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one

C17H22O3 — CID 11630460

IUPAC(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)(C/C=C/c2ccccc2)O1
InChIInChI=1S/C17H22O3/c1-16(2,3)15-19-14(18)17(4,20-15)12-8-11-13-9-6-5-7-10-13/h5-11,15H,12H2,1-4H3/b11-8+/t15-,17-/m1/s1
InChIKeyIWMUFUGGOHSEKL-BQWPMLRZSA-N
MW274.36 g/mol
LogP3.79
Rot. Bonds3

About (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one

(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one (PubChem CID 11630460) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
PubChem CID11630460
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@@](C)(C/C=C/c2ccccc2)O1
InChIInChI=1S/C17H22O3/c1-16(2,3)15-19-14(18)17(4,20-15)12-8-11-13-9-6-5-7-10-13/h5-11,15H,12H2,1-4H3/b11-8+/t15-,17-/m1/s1
InChIKeyIWMUFUGGOHSEKL-BQWPMLRZSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-2-tert-butyl-5-phenyl-5-[(E)-2-phenylethenyl]-1,3-dioxolan-4-one
CID 101465854
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-one
CID 11030787
(5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-3-[(E)-3-phenylprop-2-enyl]oxolane-2,4-dione
CID 10404497
(2S,5R)-2-tert-butyl-5-phenyl-5-pyridin-3-yl-1,3-dioxolan-4-one
CID 101465852
2-tert-butyl-5-(hydroxymethyl)-5-methyl-1,3-dioxane-4,6-dione
CID 141236108
(3S)-3-[(1R)-1-hydroxyethyl]-3-[(E)-3-phenylprop-2-enyl]oxolan-2-one
CID 101174341
[(E)-4-methyl-4-nitropent-1-enyl]benzene
CID 12811933
(3S,6S)-3,6-dimethyl-4-[(1S)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]-6-prop-2-enylmorpholine-2,5-dione
CID 100919774
(3S,6S)-6-benzyl-3,6-dimethyl-4-[(1R)-1-phenylethyl]-3-[(E)-3-phenylprop-2-enyl]morpholine-2,5-dione
CID 100924541
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
4-iodo-5,5-dimethyl-3-[(E)-3-phenylprop-2-enyl]furan-2-one
CID 45276563
3,3,5,5-tetramethyl-6-(2-phenylethenyl)oxane-2,4-dione
CID 2946381

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one (CID 11630460) is (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@@](C)(C/C=C/c2ccccc2)O1.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one?
The InChIKey is IWMUFUGGOHSEKL-BQWPMLRZSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2,3)15-19-14(18)17(4,20-15)12-8-11-13-9-6-5-7-10-13/h5-11,15H,12H2,1-4H3/b11-8+/t15-,17-/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one?
(2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one has a molecular weight of 274.36 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-5-[(E)-3-phenylprop-2-enyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 11630460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).