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

C18H22O6 — CID 164935186

IUPAC[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
SMILESCOC1O[C@]2(CC[C@H]2OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H22O6/c1-17(2)22-13-14(23-17)18(24-16(13)20-3)10-9-12(18)21-15(19)11-7-5-4-6-8-11/h4-8,12-14,16H,9-10H2,1-3H3/t12-,13+,14?,16?,18+/m1/s1
InChIKeyJXYHHOHLIHMNBQ-NSGWAIBOSA-N
MW334.37 g/mol
LogP2.27
Rot. Bonds3

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

[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate (PubChem CID 164935186) has the molecular formula C18H22O6 and a molecular weight of 334.37 g/mol. Its IUPAC name is [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate.

Molecular Properties

Compound Name[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
PubChem CID164935186
Molecular FormulaC18H22O6
Molecular Weight334.37 g/mol
Exact Mass334.14
IUPAC Name[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
SMILESCOC1O[C@]2(CC[C@H]2OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]12
InChIInChI=1S/C18H22O6/c1-17(2)22-13-14(23-17)18(24-16(13)20-3)10-9-12(18)21-15(19)11-7-5-4-6-8-11/h4-8,12-14,16H,9-10H2,1-3H3/t12-,13+,14?,16?,18+/m1/s1
InChIKeyJXYHHOHLIHMNBQ-NSGWAIBOSA-N
XLogP2.27
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(1'S,4R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 155407539
[(1'R,3aR,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate
CID 164935244
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 164935219
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004
[(3R,4R,6R,7S)-7,8-diacetyloxy-6-methoxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652212
[(3aS,6aR)-4-(benzoyloxymethyl)-6-methoxy-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]methyl benzoate
CID 91433170
[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
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
(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-ol
CID 164935294
[(3R,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652206
[(3S,4R,6R,7S)-6,7,8-trihydroxy-5-oxaspiro[3.4]octan-3-yl] benzoate
CID 167652207

Frequently Asked Questions

What is the IUPAC name of [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate?
The IUPAC name of [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate (CID 164935186) is [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate.
What is the SMILES notation for [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate?
The canonical SMILES for [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate is COC1O[C@]2(CC[C@H]2OC(=O)c2ccccc2)C2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate?
The InChIKey is JXYHHOHLIHMNBQ-NSGWAIBOSA-N. The full InChI is InChI=1S/C18H22O6/c1-17(2)22-13-14(23-17)18(24-16(13)20-3)10-9-12(18)21-15(19)11-7-5-4-6-8-11/h4-8,12-14,16H,9-10H2,1-3H3/t12-,13+,14?,16?,18+/m1/s1.
What are the key properties of [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate?
[(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate has a molecular weight of 334.37 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,4S,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl] benzoate is sourced from PubChem (CID 164935186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).