4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one

C12H20O5 — CID 10868517

IUPAC4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one
SMILESCO[C@@H]1O[C@H](CCC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O5/c1-7(13)5-6-8-9-10(11(14-4)15-8)17-12(2,3)16-9/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyRPZZXIXZEDBUHL-GWOFURMSSA-N
MW244.29 g/mol
LogP1.25
Rot. Bonds4

About 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one

4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one (PubChem CID 10868517) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one.

Molecular Properties

Compound Name4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one
PubChem CID10868517
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one
SMILESCO[C@@H]1O[C@H](CCC(C)=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H20O5/c1-7(13)5-6-8-9-10(11(14-4)15-8)17-12(2,3)16-9/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m1/s1
InChIKeyRPZZXIXZEDBUHL-GWOFURMSSA-N
XLogP1.25
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one with MolForge

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Related Compounds

2-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetaldehyde
CID 10889296
(1S,2R,6R,8R)-4,4-dimethyl-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecan-11-one
CID 72723841
5-[(3aR,6aR)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1,1,1-trifluoropentan-2-one
CID 162539521
ethyl 3-[(3aR,5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 25141891
ethyl 3-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]propanoate
CID 58058288
5-[(5R,6aR)-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-1-hydroxypentan-2-one
CID 58058293
[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
CID 58503389
[(3aR,5R,6S,6aR)-2,2-dimethyl-5,6-bis(3-oxobutyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl] acetate
CID 58503391
[(3R,4S,5R)-2-acetyloxy-4-butoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
CID 58503402
[(3R,4S,5R)-2-acetyloxy-4-octoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
CID 58503408
1-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
CID 70182816
1-[(3aR,4R,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]pentane-1,3-dione
CID 70182817

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one?
The IUPAC name of 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one (CID 10868517) is 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one.
What is the SMILES notation for 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one?
The canonical SMILES for 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one is CO[C@@H]1O[C@H](CCC(C)=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one?
The InChIKey is RPZZXIXZEDBUHL-GWOFURMSSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(13)5-6-8-9-10(11(14-4)15-8)17-12(2,3)16-9/h8-11H,5-6H2,1-4H3/t8-,9-,10-,11-/m1/s1.
What are the key properties of 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one?
4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one has a molecular weight of 244.29 g/mol, XLogP of 1.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]butan-2-one is sourced from PubChem (CID 10868517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).