[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C17H20F2O5 — CID 129150140

IUPAC[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@](COC(=O)c3ccccc3)(C(F)F)OC[C@]2(C)O1
InChIInChI=1S/C17H20F2O5/c1-15(2)23-13-16(3,24-15)9-22-17(13,14(18)19)10-21-12(20)11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3/t13-,16-,17+/m0/s1
InChIKeyUIXMUWSWBBTUQG-RRQGHBQHSA-N
MW342.34 g/mol
LogP2.79
Rot. Bonds4

About [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 129150140) has the molecular formula C17H20F2O5 and a molecular weight of 342.34 g/mol. Its IUPAC name is [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID129150140
Molecular FormulaC17H20F2O5
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@](COC(=O)c3ccccc3)(C(F)F)OC[C@]2(C)O1
InChIInChI=1S/C17H20F2O5/c1-15(2)23-13-16(3,24-15)9-22-17(13,14(18)19)10-21-12(20)11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3/t13-,16-,17+/m0/s1
InChIKeyUIXMUWSWBBTUQG-RRQGHBQHSA-N
XLogP2.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Related Compounds

(2,2,4-trimethyl-1,3-dioxolan-4-yl)methyl benzoate
CID 163980482
[(2R,3S,4S)-3,4-dihydroxy-2-methyloxolan-2-yl]methyl benzoate
CID 170219507
(6-hydroxy-2,2,5-trimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl)methyl benzoate
CID 90429287
(1-methylcyclopropyl)methyl benzoate
CID 10465127
[(2R,3S,4R,5R)-3,4,5-tribenzoyloxy-2-methyloxolan-2-yl]methyl benzoate
CID 89495395
[(3aR,6S,6aR)-5-(benzoyloxymethyl)-6-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 93012588
[(3aS,4aR,7S,7aR,8aR)-2,2,3a-trimethyl-6-oxo-4,4a,7,7a,8,8a-hexahydro-[1,3]dioxolo[4,5-f][1]benzofuran-7-yl]methyl benzoate
CID 11057503
(5-methyl-2-sulfanylidene-1,3-dioxan-5-yl)methyl benzoate
CID 86212389
[(2R)-2-benzoyloxy-2-[(4R,5S)-5-[(1R)-1,2-dibenzoyloxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 99684130
[(1R,2R,4R,6R)-3-benzoyloxy-2-hydroxy-8,8-dimethyl-5,7,9-trioxatricyclo[4.3.0.02,4]nonan-4-yl]methyl benzoate
CID 148616243
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956

Frequently Asked Questions

What is the IUPAC name of [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 129150140) is [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@@H]2[C@](COC(=O)c3ccccc3)(C(F)F)OC[C@]2(C)O1.
What is the InChIKey of [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is UIXMUWSWBBTUQG-RRQGHBQHSA-N. The full InChI is InChI=1S/C17H20F2O5/c1-15(2)23-13-16(3,24-15)9-22-17(13,14(18)19)10-21-12(20)11-7-5-4-6-8-11/h4-8,13-14H,9-10H2,1-3H3/t13-,16-,17+/m0/s1.
What are the key properties of [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 342.34 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6R,6aS)-6-(difluoromethyl)-2,2,3a-trimethyl-4,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 129150140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).