[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate

C17H27FO7 — CID 102293596

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate
SMILESCC(F)CCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H27FO7/c1-9(18)6-7-11(19)21-13-12(10-8-20-16(2,3)23-10)22-15-14(13)24-17(4,5)25-15/h9-10,12-15H,6-8H2,1-5H3/t9?,10-,12-,13+,14-,15-/m1/s1
InChIKeyZEZSZFPKZZIYPA-IHFZBRIPSA-N
MW362.39 g/mol
LogP2.06
Rot. Bonds5

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate (PubChem CID 102293596) has the molecular formula C17H27FO7 and a molecular weight of 362.39 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate
PubChem CID102293596
Molecular FormulaC17H27FO7
Molecular Weight362.39 g/mol
Exact Mass362.17
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate
SMILESCC(F)CCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C17H27FO7/c1-9(18)6-7-11(19)21-13-12(10-8-20-16(2,3)23-10)22-15-14(13)24-17(4,5)25-15/h9-10,12-15H,6-8H2,1-5H3/t9?,10-,12-,13+,14-,15-/m1/s1
InChIKeyZEZSZFPKZZIYPA-IHFZBRIPSA-N
XLogP2.06
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate with MolForge

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Related Compounds

alpha-D-Glucofuranose, 1,2:5,6-bis-O-(1-methylethylidene)-, 3-acetate
CID 117426
[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
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
(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
(3aR,6S,6aS)-5-(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 58388637
[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] butanoate
CID 364051
(3aR,5R,6S,6aS)-5-(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 13750041
(3aR,5R,6S,6aS)-5-[(4S)-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 23234388
(3aR,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 54387767
[(3aR,5S,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate
CID 154713897
[(3aS,4R,6S,6aS)-6-[(4S)-5-fluoro-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 177852017

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate (CID 102293596) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate is CC(F)CCC(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate?
The InChIKey is ZEZSZFPKZZIYPA-IHFZBRIPSA-N. The full InChI is InChI=1S/C17H27FO7/c1-9(18)6-7-11(19)21-13-12(10-8-20-16(2,3)23-10)22-15-14(13)24-17(4,5)25-15/h9-10,12-15H,6-8H2,1-5H3/t9?,10-,12-,13+,14-,15-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate has a molecular weight of 362.39 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 4-fluoropentanoate is sourced from PubChem (CID 102293596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).