[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C15H17FO5 — CID 135061867

IUPAC[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](F)O[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C15H17FO5/c1-15(2)20-11-10(19-13(16)12(11)21-15)8-18-14(17)9-6-4-3-5-7-9/h3-7,10-13H,8H2,1-2H3/t10-,11+,12+,13-/m1/s1
InChIKeyVSXHLHPPBFHHCG-MROQNXINSA-N
MW296.29 g/mol
LogP2.06
Rot. Bonds3

About [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 135061867) has the molecular formula C15H17FO5 and a molecular weight of 296.29 g/mol. Its IUPAC name is [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID135061867
Molecular FormulaC15H17FO5
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@H](F)O[C@@H]2COC(=O)c1ccccc1
InChIInChI=1S/C15H17FO5/c1-15(2)20-11-10(19-13(16)12(11)21-15)8-18-14(17)9-6-4-3-5-7-9/h3-7,10-13H,8H2,1-2H3/t10-,11+,12+,13-/m1/s1
InChIKeyVSXHLHPPBFHHCG-MROQNXINSA-N
XLogP2.06
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Related Compounds

1,2-Benzenedicarboxylic acid, 1,2-bis[(tetrahydro-2-furanyl)methyl] ester
CID 102991
(3,4-Dibenzoyloxy-5-methoxyoxolan-2-yl)methyl benzoate
CID 298316
beta-D-Ribofuranose, 1-acetate 2,3,5-tribenzoate
CID 81455
alpha-D-Arabinofuranose, 2-deoxy-2-fluoro-, 1,3,5-tribenzoate
CID 11754171
tetrahydro-3a'H-dispiro[cyclohexane-1,2'-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-7',1''-cyclohexan]-5'-ylmethyl benzoate
CID 2882578
(2,2,7,7-tetramethyltetrahydro-3aH-di[1,3]dioxolo[4,5-b:4,5-d]pyran-5-yl)methyl benzoate
CID 569203
(6-Hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl 4-methylbenzoate
CID 3977838
(5-Acetyloxy-3,4-dibenzoyloxy-oxolan-2-YL)methyl benzoate
CID 229578
Paeonilide
CID 10448571
Propanol, (2-(2-methylmethylethoxy)methylethoxy)-, benzoate
CID 198688
Benzoic acid, 2,2-dimethoxy-3-fluoropropyl ester
CID 44084
1-O-Acetyl-2,3,5-tri-O-benzoyl-D-ribofuranose
CID 10929242

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 135061867) is [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@@H]2[C@H](O1)[C@H](F)O[C@@H]2COC(=O)c1ccccc1.
What is the InChIKey of [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is VSXHLHPPBFHHCG-MROQNXINSA-N. The full InChI is InChI=1S/C15H17FO5/c1-15(2)20-11-10(19-13(16)12(11)21-15)8-18-14(17)9-6-4-3-5-7-9/h3-7,10-13H,8H2,1-2H3/t10-,11+,12+,13-/m1/s1.
What are the key properties of [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 296.29 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6R,6aS)-4-fluoro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 135061867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).