(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

C9H14F2O4 — CID 101117701

IUPAC(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCO[C@@H](F)[C@]1(F)OC[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C9H14F2O4/c1-8(2)14-5-4-13-9(11,6(5)15-8)7(10)12-3/h5-7H,4H2,1-3H3/t5-,6-,7-,9-/m1/s1
InChIKeyQAAXVKFGUIODRW-JXOAFFINSA-N
MW224.20 g/mol
LogP1.14
Rot. Bonds2

About (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole

(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (PubChem CID 101117701) has the molecular formula C9H14F2O4 and a molecular weight of 224.20 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
PubChem CID101117701
Molecular FormulaC9H14F2O4
Molecular Weight224.20 g/mol
Exact Mass224.09
IUPAC Name(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole
SMILESCO[C@@H](F)[C@]1(F)OC[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C9H14F2O4/c1-8(2)14-5-4-13-9(11,6(5)15-8)7(10)12-3/h5-7H,4H2,1-3H3/t5-,6-,7-,9-/m1/s1
InChIKeyQAAXVKFGUIODRW-JXOAFFINSA-N
XLogP1.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole with MolForge

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Related Compounds

(3aR,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,6-diol;ethane
CID 156870351
5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 85291465
(3aR,6S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylspiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,2'-oxirane]
CID 123900115
(3aS,6S,7S,7aS)-6-methoxy-2,2-dimethyl-7-(trifluoromethyl)-3a,4,6,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 11747693
4-[2-(2,2-dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylcyclopentyl]-2,2-dimethyl-1,3-dioxolane
CID 70943603
CID 101463874
CID 101463874
2-[[(3aR,6aR)-4-hydroxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl]prop-2-enenitrile
CID 134997983
(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methoxyacetaldehyde
CID 10986767
[(2R,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyloxiran-2-yl]methanol
CID 131201511
(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine
CID 55303426
[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-4-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
CID 175677124
3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methyloxirane-2-carbaldehyde
CID 130035501

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The IUPAC name of (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole (CID 101117701) is (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole.
What is the SMILES notation for (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The canonical SMILES for (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is CO[C@@H](F)[C@]1(F)OC[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
The InChIKey is QAAXVKFGUIODRW-JXOAFFINSA-N. The full InChI is InChI=1S/C9H14F2O4/c1-8(2)14-5-4-13-9(11,6(5)15-8)7(10)12-3/h5-7H,4H2,1-3H3/t5-,6-,7-,9-/m1/s1.
What are the key properties of (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole?
(3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole has a molecular weight of 224.20 g/mol, XLogP of 1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-fluoro-4-[(S)-fluoro(methoxy)methyl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole is sourced from PubChem (CID 101117701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).