(1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol

C20H36O3 — CID 10087644

IUPAC(1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol
SMILESC[C@@H]1C[C@@H](C)OC2(C[C@@H]3CCCCCCCCC[C@@H](C3)[C@H]2O)O1
InChIInChI=1S/C20H36O3/c1-15-12-16(2)23-20(22-15)14-17-10-8-6-4-3-5-7-9-11-18(13-17)19(20)21/h15-19,21H,3-14H2,1-2H3/t15-,16-,17-,18+,19-/m1/s1
InChIKeyGYKQBPBSVLHIKJ-IEWDOMPSSA-N
MW324.51 g/mol
LogP4.81
Rot. Bonds

About (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol

(1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol (PubChem CID 10087644) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol.

Molecular Properties

Compound Name(1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol
PubChem CID10087644
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol
SMILESC[C@@H]1C[C@@H](C)OC2(C[C@@H]3CCCCCCCCC[C@@H](C3)[C@H]2O)O1
InChIInChI=1S/C20H36O3/c1-15-12-16(2)23-20(22-15)14-17-10-8-6-4-3-5-7-9-11-18(13-17)19(20)21/h15-19,21H,3-14H2,1-2H3/t15-,16-,17-,18+,19-/m1/s1
InChIKeyGYKQBPBSVLHIKJ-IEWDOMPSSA-N
XLogP4.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol?
The IUPAC name of (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol (CID 10087644) is (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol.
What is the SMILES notation for (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol?
The canonical SMILES for (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol is C[C@@H]1C[C@@H](C)OC2(C[C@@H]3CCCCCCCCC[C@@H](C3)[C@H]2O)O1.
What is the InChIKey of (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol?
The InChIKey is GYKQBPBSVLHIKJ-IEWDOMPSSA-N. The full InChI is InChI=1S/C20H36O3/c1-15-12-16(2)23-20(22-15)14-17-10-8-6-4-3-5-7-9-11-18(13-17)19(20)21/h15-19,21H,3-14H2,1-2H3/t15-,16-,17-,18+,19-/m1/s1.
What are the key properties of (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol?
(1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol has a molecular weight of 324.51 g/mol, XLogP of 4.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,4R,6R,11'S,12'R)-4,6-dimethylspiro[1,3-dioxane-2,13'-bicyclo[9.3.1]pentadecane]-12'-ol is sourced from PubChem (CID 10087644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).