[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate

C18H23F3O5 — CID 10384885

IUPAC[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)O[C@H]([C@@H]1OC(C)(C)O[C@H]1CCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O5/c1-12(22)24-16(18(19,20)21)15-14(25-17(2,3)26-15)9-10-23-11-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyDEFMLOZUHVVFDQ-ARFHVFGLSA-N
MW376.37 g/mol
LogP3.61
Rot. Bonds7

About [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate

[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate (PubChem CID 10384885) has the molecular formula C18H23F3O5 and a molecular weight of 376.37 g/mol. Its IUPAC name is [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
PubChem CID10384885
Molecular FormulaC18H23F3O5
Molecular Weight376.37 g/mol
Exact Mass376.15
IUPAC Name[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate
SMILESCC(=O)O[C@H]([C@@H]1OC(C)(C)O[C@H]1CCOCc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H23F3O5/c1-12(22)24-16(18(19,20)21)15-14(25-17(2,3)26-15)9-10-23-11-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16+/m0/s1
InChIKeyDEFMLOZUHVVFDQ-ARFHVFGLSA-N
XLogP3.61
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992
2-[(4S,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]ethyl acetate
CID 71481945
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
1-[(4R)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]ethanone
CID 155933007
[2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methyl trifluoromethanesulfonate
CID 123946987
(4S,5R,6S)-2,2,5-trimethyl-4-[(2R)-5-phenylmethoxypentan-2-yl]-6-(2-trityloxyethyl)-1,3-dioxane
CID 102077008
[(1R)-1-[(3aR,5S,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl] acetate
CID 102317400
[(3S)-1-[(4R,6R)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]heptadec-1-en-3-yl] acetate
CID 177486467
(R)-[(4R,5R,6R)-2,2-dimethyl-5-phenylmethoxy-6-(3-phenylmethoxypropyl)-1,3-dioxan-4-yl]-phenylmethanol
CID 24854395
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
CID 85248081

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate?
The IUPAC name of [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate (CID 10384885) is [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate.
What is the SMILES notation for [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate?
The canonical SMILES for [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate is CC(=O)O[C@H]([C@@H]1OC(C)(C)O[C@H]1CCOCc1ccccc1)C(F)(F)F.
What is the InChIKey of [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate?
The InChIKey is DEFMLOZUHVVFDQ-ARFHVFGLSA-N. The full InChI is InChI=1S/C18H23F3O5/c1-12(22)24-16(18(19,20)21)15-14(25-17(2,3)26-15)9-10-23-11-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16+/m0/s1.
What are the key properties of [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate?
[(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate has a molecular weight of 376.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-2,2,2-trifluoroethyl] acetate is sourced from PubChem (CID 10384885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).