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

C13H20O6 — CID 164935212

IUPACmethyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]12OC(OC)[C@H]1OC(C)(C)OC12
InChIInChI=1S/C13H20O6/c1-12(2)17-8-9(18-12)13(19-11(8)16-4)6-5-7(13)10(14)15-3/h7-9,11H,5-6H2,1-4H3/t7-,8+,9?,11?,13-/m1/s1
InChIKeyHCUXEWMKPNZUHN-XXWPSNKUSA-N
MW272.30 g/mol
LogP0.83
Rot. Bonds2

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

methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate (PubChem CID 164935212) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
PubChem CID164935212
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Namemethyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@]12OC(OC)[C@H]1OC(C)(C)OC12
InChIInChI=1S/C13H20O6/c1-12(2)17-8-9(18-12)13(19-11(8)16-4)6-5-7(13)10(14)15-3/h7-9,11H,5-6H2,1-4H3/t7-,8+,9?,11?,13-/m1/s1
InChIKeyHCUXEWMKPNZUHN-XXWPSNKUSA-N
XLogP0.83
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate?
The IUPAC name of methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate (CID 164935212) is methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate.
What is the SMILES notation for methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate?
The canonical SMILES for methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate is COC(=O)[C@H]1CC[C@@]12OC(OC)[C@H]1OC(C)(C)OC12.
What is the InChIKey of methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate?
The InChIKey is HCUXEWMKPNZUHN-XXWPSNKUSA-N. The full InChI is InChI=1S/C13H20O6/c1-12(2)17-8-9(18-12)13(19-11(8)16-4)6-5-7(13)10(14)15-3/h7-9,11H,5-6H2,1-4H3/t7-,8+,9?,11?,13-/m1/s1.
What are the key properties of methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate?
methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-carboxylate is sourced from PubChem (CID 164935212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).