[(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

C24H30Cl3NO8 — CID 134973253

IUPAC[(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
SMILESCC1(C)OC[C@H](C[C@H](O)[C@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C24H30Cl3NO8/c1-22(2)32-11-14(34-22)10-15(29)17-19(33-21(28-17)24(25,26)27)18-16(35-23(3,4)36-18)12-31-20(30)13-8-6-5-7-9-13/h5-9,14-19,29H,10-12H2,1-4H3/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKeyNSNZQAUPCWANOX-GRUVHVDGSA-N
MW566.86 g/mol
LogP3.80
Rot. Bonds7

About [(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

[(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 (PubChem CID 134973253) has the molecular formula C24H30Cl3NO8 and a molecular weight of 566.86 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID134973253
Molecular FormulaC24H30Cl3NO8
Molecular Weight566.86 g/mol
Exact Mass565.10
IUPAC Name[(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
SMILESCC1(C)OC[C@H](C[C@H](O)[C@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2COC(=O)c2ccccc2)O1
InChIInChI=1S/C24H30Cl3NO8/c1-22(2)32-11-14(34-22)10-15(29)17-19(33-21(28-17)24(25,26)27)18-16(35-23(3,4)36-18)12-31-20(30)13-8-6-5-7-9-13/h5-9,14-19,29H,10-12H2,1-4H3/t14-,15-,16+,17+,18+,19+/m0/s1
InChIKeyNSNZQAUPCWANOX-GRUVHVDGSA-N
XLogP3.80
TPSA105.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.86
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(2R,3S)-3-benzoyloxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-ethoxy-4-oxobutan-2-yl] benzoate
CID 11123320
[(4aS,6S,7R,7aR)-7-benzoyloxy-2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxin-6-yl]methyl benzoate
CID 1051146
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 163337717
[(3aR,5S,6R,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 15698971
[(3aS,5R,6aS)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 58696773
[(3aR,4R,6R,6aS)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 73056661
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 18664236
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[(3aR,4S,6S,6aS)-4-cyano-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 129440816
[(3aS,4R,6S,7R,7aR)-6-[[(4S,5R)-5-(dimethoxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-7-hydroxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 101152772
[(3aR,4R,6S,7R,7aS)-6-(benzenesulfinyl)-7-benzoyloxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl benzoate
CID 100928492
[(3aR,5R,6R,7S,7aR)-6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl benzoate
CID 10927804

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC1(C)OC[C@H](C[C@H](O)[C@H]2N=C(C(Cl)(Cl)Cl)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]2COC(=O)c2ccccc2)O1.
What is the InChIKey of [(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?
The InChIKey is NSNZQAUPCWANOX-GRUVHVDGSA-N. The full InChI is InChI=1S/C24H30Cl3NO8/c1-22(2)32-11-14(34-22)10-15(29)17-19(33-21(28-17)24(25,26)27)18-16(35-23(3,4)36-18)12-31-20(30)13-8-6-5-7-9-13/h5-9,14-19,29H,10-12H2,1-4H3/t14-,15-,16+,17+,18+,19+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 566.86 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 134973253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).