[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate

C25H28O8 — CID 11123320

IUPAC[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
SMILESCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](C[C@H]1COC(C)(C)O1)OC(=O)c1ccccc1
InChIInChI=1S/C25H28O8/c1-4-29-24(28)21(32-23(27)18-13-9-6-10-14-18)20(15-19-16-30-25(2,3)33-19)31-22(26)17-11-7-5-8-12-17/h5-14,19-21H,4,15-16H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyDJMCDDLRIFSHKR-HBMCJLEFSA-N
MW456.49 g/mol
LogP3.54
Rot. Bonds9

About [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate

[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate (PubChem CID 11123320) has the molecular formula C25H28O8 and a molecular weight of 456.49 g/mol. Its IUPAC name is [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
PubChem CID11123320
Molecular FormulaC25H28O8
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
SMILESCCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](C[C@H]1COC(C)(C)O1)OC(=O)c1ccccc1
InChIInChI=1S/C25H28O8/c1-4-29-24(28)21(32-23(27)18-13-9-6-10-14-18)20(15-19-16-30-25(2,3)33-19)31-22(26)17-11-7-5-8-12-17/h5-14,19-21H,4,15-16H2,1-3H3/t19-,20+,21-/m0/s1
InChIKeyDJMCDDLRIFSHKR-HBMCJLEFSA-N
XLogP3.54
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11978887
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
[(4R,5S)-5-[(4R,5R)-4-[(1S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxyethyl]-2-(trichloromethyl)-4,5-dihydro-1,3-oxazol-5-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl benzoate
CID 134973253
methyl 2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-5-phenylpentanoate
CID 10892135
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-hydroxybut-2-ynyl] benzoate
CID 5461830
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylcarbamoyl]benzamide
CID 3669993
(2R,3S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-3-phenylmethoxybutan-1-ol
CID 10517901
(3aR,4S,6R,6aS)-6-amino-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol;2,3-dibenzoyloxybutanedioic acid
CID 66854091
[(2R)-2-benzoyloxy-3-[(2R,3R,4S,5S)-4-hydroxy-3-phenylmethoxy-5-prop-2-enyloxolan-2-yl]propyl] benzoate;(2S,3S,4R,5R)-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-phenylmethoxy-2-prop-2-enyloxolan-3-ol
CID 157286686
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate?
The IUPAC name of [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate (CID 11123320) is [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate.
What is the SMILES notation for [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate?
The canonical SMILES for [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate is CCOC(=O)[C@@H](OC(=O)c1ccccc1)[C@@H](C[C@H]1COC(C)(C)O1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate?
The InChIKey is DJMCDDLRIFSHKR-HBMCJLEFSA-N. The full InChI is InChI=1S/C25H28O8/c1-4-29-24(28)21(32-23(27)18-13-9-6-10-14-18)20(15-19-16-30-25(2,3)33-19)31-22(26)17-11-7-5-8-12-17/h5-14,19-21H,4,15-16H2,1-3H3/t19-,20+,21-/m0/s1.
What are the key properties of [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate?
[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate has a molecular weight of 456.49 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate is sourced from PubChem (CID 11123320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).