1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone

C12H20O5 — CID 58166327

IUPAC1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCC[C@@]1(C(C)=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C12H20O5/c1-6-12(7(2)13)9(14-5)8-10(17-12)16-11(3,4)15-8/h8-10H,6H2,1-5H3/t8-,9+,10+,12+/m1/s1
InChIKeyTUOYPSJNORZSPE-WDCWCFNPSA-N
MW244.29 g/mol
LogP1.25
Rot. Bonds3

About 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone

1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone (PubChem CID 58166327) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
PubChem CID58166327
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone
SMILESCC[C@@]1(C(C)=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC
InChIInChI=1S/C12H20O5/c1-6-12(7(2)13)9(14-5)8-10(17-12)16-11(3,4)15-8/h8-10H,6H2,1-5H3/t8-,9+,10+,12+/m1/s1
InChIKeyTUOYPSJNORZSPE-WDCWCFNPSA-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 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The IUPAC name of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone (CID 58166327) is 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone.
What is the SMILES notation for 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The canonical SMILES for 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone is CC[C@@]1(C(C)=O)O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]1OC.
What is the InChIKey of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
The InChIKey is TUOYPSJNORZSPE-WDCWCFNPSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-12(7(2)13)9(14-5)8-10(17-12)16-11(3,4)15-8/h8-10H,6H2,1-5H3/t8-,9+,10+,12+/m1/s1.
What are the key properties of 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone?
1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone 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 1-[(3aR,5R,6S,6aR)-5-ethyl-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanone is sourced from PubChem (CID 58166327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).