1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone

C12H16O5 — CID 56935436

IUPAC1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]12C=CCO2
InChIInChI=1S/C12H16O5/c1-7(13)8-12(5-4-6-14-12)9-10(15-8)17-11(2,3)16-9/h4-5,8-10H,6H2,1-3H3/t8-,9+,10-,12-/m1/s1
InChIKeyXFEFLVZXYGUWPU-DTHBNOIPSA-N
MW240.25 g/mol
LogP0.78
Rot. Bonds1

About 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone

1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone (PubChem CID 56935436) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone.

Molecular Properties

Compound Name1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone
PubChem CID56935436
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone
SMILESCC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]12C=CCO2
InChIInChI=1S/C12H16O5/c1-7(13)8-12(5-4-6-14-12)9-10(15-8)17-11(2,3)16-9/h4-5,8-10H,6H2,1-3H3/t8-,9+,10-,12-/m1/s1
InChIKeyXFEFLVZXYGUWPU-DTHBNOIPSA-N
XLogP0.78
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone with MolForge

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Related Compounds

[2-Oxo-2-(oxolan-2-yloxy)ethyl] 7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 68162636
(1S,2R,6R)-1-hydroxy-4,4-dimethyl-3,5,7-trioxatricyclo[6.3.0.02,6]undec-10-en-9-one
CID 71114628
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]but-3-en-1-one
CID 118028684
1-[4-(4-Methyl-1,3-dioxolan-2-yl)-7-oxabicyclo[2.2.1]hept-5-en-2-yl]ethanone
CID 134429219
(4S)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 155407489
(4R)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 155407490
(3aS,6R,6aR)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 155409100
(4S,6aS)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 164935067
(3aR,4R)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 164935152
(3aR,4S)-3'-ethoxy-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 164935164
(3aR,4S)-6-methoxy-2,2-dimethyl-2'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 164935198
(4S,6aS)-6-methoxy-2,2-dimethyl-3'-trimethylsilylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobut-2-ene]-1'-one
CID 164935238

Frequently Asked Questions

What is the IUPAC name of 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone?
The IUPAC name of 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone (CID 56935436) is 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone.
What is the SMILES notation for 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone?
The canonical SMILES for 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone is CC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@]12C=CCO2.
What is the InChIKey of 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone?
The InChIKey is XFEFLVZXYGUWPU-DTHBNOIPSA-N. The full InChI is InChI=1S/C12H16O5/c1-7(13)8-12(5-4-6-14-12)9-10(15-8)17-11(2,3)16-9/h4-5,8-10H,6H2,1-3H3/t8-,9+,10-,12-/m1/s1.
What are the key properties of 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone?
1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone has a molecular weight of 240.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3'aR,5S,5'S,6'aR)-2',2'-dimethylspiro[2H-furan-5,6'-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]-5'-yl]ethanone is sourced from PubChem (CID 56935436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).