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

C12H20O5 — CID 164935078

IUPAC[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol
SMILESCOC1O[C@@]2(CC[C@H]2CO)C2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H20O5/c1-11(2)15-8-9(16-11)12(17-10(8)14-3)5-4-7(12)6-13/h7-10,13H,4-6H2,1-3H3/t7-,8-,9?,10?,12+/m0/s1
InChIKeyCHVJEWVRUGCKJN-CWKWDKQRSA-N
MW244.29 g/mol
LogP0.65
Rot. Bonds2

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

[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol (PubChem CID 164935078) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol.

Molecular Properties

Compound Name[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol
PubChem CID164935078
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol
SMILESCOC1O[C@@]2(CC[C@H]2CO)C2OC(C)(C)O[C@H]12
InChIInChI=1S/C12H20O5/c1-11(2)15-8-9(16-11)12(17-10(8)14-3)5-4-7(12)6-13/h7-10,13H,4-6H2,1-3H3/t7-,8-,9?,10?,12+/m0/s1
InChIKeyCHVJEWVRUGCKJN-CWKWDKQRSA-N
XLogP0.65
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(1'R,3aS,4S,6R,6aR)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl]methanol
CID 44551401
(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
(1'S,4S)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-ol
CID 167191478
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
(2'S,3aS,4S,6R,6aR)-2'-chloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-one
CID 163577047
[(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,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
[(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
(3aR,4R)-1',1'-dibromo-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]
CID 164935204
(3aR,4S,6R)-2',2'-dichloro-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,3'-cyclobutane]-1'-ol
CID 167565102
[(3aR,4R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 129137009
[(3aS,6R,6aS)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 12696595

Frequently Asked Questions

What is the IUPAC name of [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol?
The IUPAC name of [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol (CID 164935078) is [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol.
What is the SMILES notation for [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol?
The canonical SMILES for [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol is COC1O[C@@]2(CC[C@H]2CO)C2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol?
The InChIKey is CHVJEWVRUGCKJN-CWKWDKQRSA-N. The full InChI is InChI=1S/C12H20O5/c1-11(2)15-8-9(16-11)12(17-10(8)14-3)5-4-7(12)6-13/h7-10,13H,4-6H2,1-3H3/t7-,8-,9?,10?,12+/m0/s1.
What are the key properties of [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol?
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol has a molecular weight of 244.29 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclobutane]-1'-yl]methanol is sourced from PubChem (CID 164935078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).