[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol

C13H20O3 — CID 134833000

IUPAC[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol
SMILESCC1(C)OCC2(CO1)C1C=C[C@@H](C1)[C@@H]2CO
InChIInChI=1S/C13H20O3/c1-12(2)15-7-13(8-16-12)10-4-3-9(5-10)11(13)6-14/h3-4,9-11,14H,5-8H2,1-2H3/t9-,10?,11-/m0/s1
InChIKeyCIGXJMGDJYYICI-JRUYECLLSA-N
MW224.30 g/mol
LogP1.57
Rot. Bonds1

About [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol

[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol (PubChem CID 134833000) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol.

Molecular Properties

Compound Name[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol
PubChem CID134833000
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol
SMILESCC1(C)OCC2(CO1)C1C=C[C@@H](C1)[C@@H]2CO
InChIInChI=1S/C13H20O3/c1-12(2)15-7-13(8-16-12)10-4-3-9(5-10)11(13)6-14/h3-4,9-11,14H,5-8H2,1-2H3/t9-,10?,11-/m0/s1
InChIKeyCIGXJMGDJYYICI-JRUYECLLSA-N
XLogP1.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol?
The IUPAC name of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol (CID 134833000) is [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol.
What is the SMILES notation for [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol?
The canonical SMILES for [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol is CC1(C)OCC2(CO1)C1C=C[C@@H](C1)[C@@H]2CO.
What is the InChIKey of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol?
The InChIKey is CIGXJMGDJYYICI-JRUYECLLSA-N. The full InChI is InChI=1S/C13H20O3/c1-12(2)15-7-13(8-16-12)10-4-3-9(5-10)11(13)6-14/h3-4,9-11,14H,5-8H2,1-2H3/t9-,10?,11-/m0/s1.
What are the key properties of [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol?
[(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol has a molecular weight of 224.30 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'S)-2,2-dimethylspiro[1,3-dioxane-5,3'-bicyclo[2.2.1]hept-5-ene]-2'-yl]methanol is sourced from PubChem (CID 134833000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).