(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

C13H22O3 — CID 11368129

IUPAC(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCC1(C)COC2(C[C@H]3CC(O)C[C@H]3C2)OC1
InChIInChI=1S/C13H22O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-11,14H,3-8H2,1-2H3/t9-,10+,11?
InChIKeyYZUJXJRMZBEVIL-ZACCUICWSA-N
MW226.32 g/mol
LogP1.94
Rot. Bonds

About (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol

(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (PubChem CID 11368129) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.

Molecular Properties

Compound Name(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
PubChem CID11368129
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol
SMILESCC1(C)COC2(C[C@H]3CC(O)C[C@H]3C2)OC1
InChIInChI=1S/C13H22O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-11,14H,3-8H2,1-2H3/t9-,10+,11?
InChIKeyYZUJXJRMZBEVIL-ZACCUICWSA-N
XLogP1.94
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(1'R,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
CID 90681906
(1'S,2'R,3'aR,6'aR)-1',3'a,5,5,6'a-pentamethylspiro[1,3-dioxane-2,5'-2,3,4,6-tetrahydro-1H-pentalene]-2'-ol
CID 90681907
[(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-yl]methanol
CID 90682008
(1'R,2'R,3'aS,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,4'-2,3,3a,5,6,6a-hexahydro-1H-pentalene]-1',2'-diol
CID 90682015
5,5-dimethyl-hexahydro-1'H-spiro[1,3-dioxane-2,2'-pentalene]-5'-ol
CID 13247525
5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 167097593
cis-Bicyclo[3.3.0]octane-3,7-dione-3,7-bis(2',2'-dimethylpropylidene) Diketal
CID 13247524
(3'aS,6'aR)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]
CID 10922674
(3aR,6aS)-hexahydro-1H-spiro[pentalene-2,2'-[1,3]dioxolan]-5-ol
CID 57775756
[(1'S,2'R,3'aR,6'aS)-2',5,5-trimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl]methanol
CID 58025209
[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate
CID 67897275
[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate
CID 67897350

Frequently Asked Questions

What is the IUPAC name of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The IUPAC name of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol (CID 11368129) is (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol.
What is the SMILES notation for (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The canonical SMILES for (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is CC1(C)COC2(C[C@H]3CC(O)C[C@H]3C2)OC1.
What is the InChIKey of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
The InChIKey is YZUJXJRMZBEVIL-ZACCUICWSA-N. The full InChI is InChI=1S/C13H22O3/c1-12(2)7-15-13(16-8-12)5-9-3-11(14)4-10(9)6-13/h9-11,14H,3-8H2,1-2H3/t9-,10+,11?.
What are the key properties of (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol?
(3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol has a molecular weight of 226.32 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3'aR,6'aS)-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-2'-ol is sourced from PubChem (CID 11368129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).