[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol

C15H26O4 — CID 70934578

IUPAC[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
SMILESCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(C)CO3
InChIInChI=1S/C15H26O4/c1-14(2)8-18-15(19-9-14)5-10-4-13(17-3)12(7-16)11(10)6-15/h10-13,16H,4-9H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyBPFLHWILIKURQP-YVECIDJPSA-N
MW270.37 g/mol
LogP1.81
Rot. Bonds2

About [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol

[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol (PubChem CID 70934578) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol.

Molecular Properties

Compound Name[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
PubChem CID70934578
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
SMILESCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(C)CO3
InChIInChI=1S/C15H26O4/c1-14(2)8-18-15(19-9-14)5-10-4-13(17-3)12(7-16)11(10)6-15/h10-13,16H,4-9H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyBPFLHWILIKURQP-YVECIDJPSA-N
XLogP1.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol?
The IUPAC name of [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol (CID 70934578) is [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol.
What is the SMILES notation for [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol?
The canonical SMILES for [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol is CO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(C)CO3.
What is the InChIKey of [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol?
The InChIKey is BPFLHWILIKURQP-YVECIDJPSA-N. The full InChI is InChI=1S/C15H26O4/c1-14(2)8-18-15(19-9-14)5-10-4-13(17-3)12(7-16)11(10)6-15/h10-13,16H,4-9H2,1-3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol?
[(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol has a molecular weight of 270.37 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol is sourced from PubChem (CID 70934578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).