(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

C13H18O6 — CID 164935152

IUPAC(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
SMILESCCOC1=CC(=O)[C@]12OC(OC)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O6/c1-5-16-8-6-7(14)13(8)10-9(11(15-4)19-13)17-12(2,3)18-10/h6,9-11H,5H2,1-4H3/t9?,10-,11?,13+/m1/s1
InChIKeyBWWSHHDAQWJKHM-DTZXXLCVSA-N
MW270.28 g/mol
LogP0.75
Rot. Bonds3

About (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

(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 (PubChem CID 164935152) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID164935152
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Name(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
SMILESCCOC1=CC(=O)[C@]12OC(OC)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O6/c1-5-16-8-6-7(14)13(8)10-9(11(15-4)19-13)17-12(2,3)18-10/h6,9-11H,5H2,1-4H3/t9?,10-,11?,13+/m1/s1
InChIKeyBWWSHHDAQWJKHM-DTZXXLCVSA-N
XLogP0.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOC1=CC(=O)[C@]12OC(OC)C1OC(C)(C)O[C@H]12.
What is the InChIKey of (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?
The InChIKey is BWWSHHDAQWJKHM-DTZXXLCVSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-16-8-6-7(14)13(8)10-9(11(15-4)19-13)17-12(2,3)18-10/h6,9-11H,5H2,1-4H3/t9?,10-,11?,13+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 270.28 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 164935152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).