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

C12H20O5 — CID 59991786

IUPACmethyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCC[C@H]1O[C@@H](CC(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-5-7-10-11(17-12(2,3)16-10)8(15-7)6-9(13)14-4/h7-8,10-11H,5-6H2,1-4H3/t7-,8+,10-,11+/m1/s1
InChIKeyCQSONTPJVFVPQA-MKHNBGRSSA-N
MW244.29 g/mol
LogP1.25
Rot. Bonds3

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

methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate (PubChem CID 59991786) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
PubChem CID59991786
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namemethyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate
SMILESCC[C@H]1O[C@@H](CC(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21
InChIInChI=1S/C12H20O5/c1-5-7-10-11(17-12(2,3)16-10)8(15-7)6-9(13)14-4/h7-8,10-11H,5-6H2,1-4H3/t7-,8+,10-,11+/m1/s1
InChIKeyCQSONTPJVFVPQA-MKHNBGRSSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3R,3aS,6aS)-2-(decoxymethyl)-3-hydroxy-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580177
Cephalosporolide F
CID 42599539
(2S,3R,3aS,6aS)-3-hydroxy-2-(nonoxymethyl)-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-one
CID 44580326
[(1S)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 132489970
Cephalosporolide E
CID 42599540
2,3:5,6-Di-O-isopropylidene-L-gulonolactone
CID 568288
[(1S)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145960625
[(1R)-1-[(2R,3S,3aR,6aR)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145962753
[(1R)-1-[(2S,3R,3aS,6aS)-3-hydroxy-5-oxo-3,3a,6,6a-tetrahydro-2H-furo[3,2-b]furan-2-yl]ethyl] acetate
CID 145963731
Protulactone A
CID 139584261
(3aR,5S,5'R,6aR)-5'-methylspiro[3,3a,6,6a-tetrahydrofuro[3,2-b]furan-5,2'-oxolane]-2-one
CID 162883579
(1R,2S,6S,9R,10R)-4,4,9,12,12-pentamethyl-3,5,8,11,13-pentaoxatricyclo[8.3.0.02,6]tridecan-7-one
CID 11161599

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
The IUPAC name of methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate (CID 59991786) is methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
The canonical SMILES for methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate is CC[C@H]1O[C@@H](CC(=O)OC)[C@@H]2OC(C)(C)O[C@@H]21.
What is the InChIKey of methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
The InChIKey is CQSONTPJVFVPQA-MKHNBGRSSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-7-10-11(17-12(2,3)16-10)8(15-7)6-9(13)14-4/h7-8,10-11H,5-6H2,1-4H3/t7-,8+,10-,11+/m1/s1.
What are the key properties of methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate?
methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate has a molecular weight of 244.29 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS,4S,6R,6aR)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]acetate is sourced from PubChem (CID 59991786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).