methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate

C13H18O6 — CID 164935243

IUPACmethyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate
SMILESCOC(=O)C1=CC[C@@]12OC(OC)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O6/c1-12(2)17-8-9(18-12)13(19-11(8)16-4)6-5-7(13)10(14)15-3/h5,8-9,11H,6H2,1-4H3/t8?,9-,11?,13-/m1/s1
InChIKeyLLXKBGUUNIJWAZ-SXWJZCOLSA-N
MW270.28 g/mol
LogP0.75
Rot. Bonds2

About methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate

methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate (PubChem CID 164935243) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate
PubChem CID164935243
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namemethyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate
SMILESCOC(=O)C1=CC[C@@]12OC(OC)C1OC(C)(C)O[C@H]12
InChIInChI=1S/C13H18O6/c1-12(2)17-8-9(18-12)13(19-11(8)16-4)6-5-7(13)10(14)15-3/h5,8-9,11H,6H2,1-4H3/t8?,9-,11?,13-/m1/s1
InChIKeyLLXKBGUUNIJWAZ-SXWJZCOLSA-N
XLogP0.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
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 methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate?
The IUPAC name of methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate (CID 164935243) is methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate.
What is the SMILES notation for methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate?
The canonical SMILES for methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate is COC(=O)C1=CC[C@@]12OC(OC)C1OC(C)(C)O[C@H]12.
What is the InChIKey of methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate?
The InChIKey is LLXKBGUUNIJWAZ-SXWJZCOLSA-N. The full InChI is InChI=1S/C13H18O6/c1-12(2)17-8-9(18-12)13(19-11(8)16-4)6-5-7(13)10(14)15-3/h5,8-9,11H,6H2,1-4H3/t8?,9-,11?,13-/m1/s1.
What are the key properties of methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate?
methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aR,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,4'-cyclobutene]-1'-carboxylate is sourced from PubChem (CID 164935243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).