(1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol

C12H20O3 — CID 101142881

IUPAC(1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol
SMILESC[C@@H]1C[C@@H](C)OC2(O1)[C@H](O)CC[C@@H]1C[C@@H]12
InChIInChI=1S/C12H20O3/c1-7-5-8(2)15-12(14-7)10-6-9(10)3-4-11(12)13/h7-11,13H,3-6H2,1-2H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyOMOAQPDFZZTEHU-MVCUBJFGSA-N
MW212.29 g/mol
LogP1.69
Rot. Bonds

About (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol

(1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol (PubChem CID 101142881) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol.

Molecular Properties

Compound Name(1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol
PubChem CID101142881
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol
SMILESC[C@@H]1C[C@@H](C)OC2(O1)[C@H](O)CC[C@@H]1C[C@@H]12
InChIInChI=1S/C12H20O3/c1-7-5-8(2)15-12(14-7)10-6-9(10)3-4-11(12)13/h7-11,13H,3-6H2,1-2H3/t7-,8-,9-,10+,11-/m1/s1
InChIKeyOMOAQPDFZZTEHU-MVCUBJFGSA-N
XLogP1.69
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol with MolForge

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Related Compounds

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CID 134878351
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4-ethyl-2-hydrazinyl-6-methyloxan-2-ol
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(1S,4R)-5-methylbicyclo[2.1.1]hexane
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(2R,3R,5S)-2-azido-2-(hydroxymethyl)-5-methyloxolan-3-ol
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Frequently Asked Questions

What is the IUPAC name of (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol?
The IUPAC name of (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol (CID 101142881) is (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol.
What is the SMILES notation for (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol?
The canonical SMILES for (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol is C[C@@H]1C[C@@H](C)OC2(O1)[C@H](O)CC[C@@H]1C[C@@H]12.
What is the InChIKey of (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol?
The InChIKey is OMOAQPDFZZTEHU-MVCUBJFGSA-N. The full InChI is InChI=1S/C12H20O3/c1-7-5-8(2)15-12(14-7)10-6-9(10)3-4-11(12)13/h7-11,13H,3-6H2,1-2H3/t7-,8-,9-,10+,11-/m1/s1.
What are the key properties of (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol?
(1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol has a molecular weight of 212.29 g/mol, XLogP of 1.69, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3'R,4R,6R,6'R)-4,6-dimethylspiro[1,3-dioxane-2,2'-bicyclo[4.1.0]heptane]-3'-ol is sourced from PubChem (CID 101142881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).