(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

C8H11FO4 — CID 125494498

IUPAC(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CF)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H11FO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1
InChIKeyBWEIHKPCLJABOR-HSUXUTPPSA-N
MW190.17 g/mol
LogP0.40
Rot. Bonds1

About (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one

(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (PubChem CID 125494498) has the molecular formula C8H11FO4 and a molecular weight of 190.17 g/mol. Its IUPAC name is (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.

Molecular Properties

Compound Name(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
PubChem CID125494498
Molecular FormulaC8H11FO4
Molecular Weight190.17 g/mol
Exact Mass190.06
IUPAC Name(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
SMILESCC1(C)O[C@@H]2[C@@H](CF)OC(=O)[C@@H]2O1
InChIInChI=1S/C8H11FO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1
InChIKeyBWEIHKPCLJABOR-HSUXUTPPSA-N
XLogP0.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.17
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-O-Isopropylidene-D-erythronolactone
CID 386843
2,2-Dimethyldihydrofuro(3,4-d)(1,3)dioxol-4(3aH)-one
CID 496107
(3aR,6R,6aR)-6-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21789934
(3aR,6R,6aR)-6-(2-methoxypropan-2-yloxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 21588833
(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 14679615
AC1Lbqxa
CID 540657
((3AR,4R,6aR)-2,2-dimethyl-6-oxotetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl acetate
CID 10609479
(3aR,6aS)-2,2-dimethyl-3a,6a-dihydrofuro[3,4-d][1,3]dioxole-4,6-dione
CID 54079768
(3aS,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 131057144
(3aS,4R,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-4-carbaldehyde
CID 131057904
(3aR,6aR)-2,2-diethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 134841279
(5R)-5-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-one
CID 134859670

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The IUPAC name of (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one (CID 125494498) is (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one.
What is the SMILES notation for (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The canonical SMILES for (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is CC1(C)O[C@@H]2[C@@H](CF)OC(=O)[C@@H]2O1.
What is the InChIKey of (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
The InChIKey is BWEIHKPCLJABOR-HSUXUTPPSA-N. The full InChI is InChI=1S/C8H11FO4/c1-8(2)12-5-4(3-9)11-7(10)6(5)13-8/h4-6H,3H2,1-2H3/t4-,5-,6-/m1/s1.
What are the key properties of (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one?
(3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one has a molecular weight of 190.17 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aS)-6-(fluoromethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one is sourced from PubChem (CID 125494498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).