[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate

C11H17FO5 — CID 166173119

IUPAC[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
SMILESCC(=O)O[C@H](CF)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C11H17FO5/c1-6(13)14-9(5-12)7-4-8-10(15-7)17-11(2,3)16-8/h7-10H,4-5H2,1-3H3/t7-,8-,9+,10-/m0/s1
InChIKeyLMQODYMLIIBWNE-QEYWKRMJSA-N
MW248.25 g/mol
LogP1.15
Rot. Bonds3

About [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate

[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate (PubChem CID 166173119) has the molecular formula C11H17FO5 and a molecular weight of 248.25 g/mol. Its IUPAC name is [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
PubChem CID166173119
Molecular FormulaC11H17FO5
Molecular Weight248.25 g/mol
Exact Mass248.11
IUPAC Name[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate
SMILESCC(=O)O[C@H](CF)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1
InChIInChI=1S/C11H17FO5/c1-6(13)14-9(5-12)7-4-8-10(15-7)17-11(2,3)16-8/h7-10H,4-5H2,1-3H3/t7-,8-,9+,10-/m0/s1
InChIKeyLMQODYMLIIBWNE-QEYWKRMJSA-N
XLogP1.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, 3-acetate
CID 117426
(2,2,7,7-tetramethyltetrahydro-3aH-bis([1,3]dioxolo)[4,5-b:4',5'-d]pyran-5-yl)methyl acetate
CID 298218
[5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] acetate
CID 3734171
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-methyl-, alpha-D-
CID 206200
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-ethyl-, alpha-D-
CID 211120
Glucofuranose, 1:2,5:6-di-O-isopropylidene-3-O-propyl-, alpha-D-
CID 3055064
alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, butanoate
CID 3066319
alpha-D-Glucofuranose, 1,2-O-(1-methylethylidene)-, tributanoate
CID 3079327
3-(1,2-Dihydroxyethyl)-7,7-dimethyl-4,6,8-trioxabicyclo[3.3.0]oct-2-yl acetate
CID 356388
[5-(1,2-Dihydroxyethyl)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] propanoate
CID 44337375
(3aR,5R,6S,6aS)-5-[(4R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 9943164
2F-Peracetyl-Fucose
CID 18661011

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate?
The IUPAC name of [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate (CID 166173119) is [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate.
What is the SMILES notation for [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate?
The canonical SMILES for [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate is CC(=O)O[C@H](CF)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2O1.
What is the InChIKey of [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate?
The InChIKey is LMQODYMLIIBWNE-QEYWKRMJSA-N. The full InChI is InChI=1S/C11H17FO5/c1-6(13)14-9(5-12)7-4-8-10(15-7)17-11(2,3)16-8/h7-10H,4-5H2,1-3H3/t7-,8-,9+,10-/m0/s1.
What are the key properties of [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate?
[(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate has a molecular weight of 248.25 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,5S,6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-fluoroethyl] acetate is sourced from PubChem (CID 166173119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).