(1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol

C13H20O5 — CID 134878351

IUPAC(1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol
SMILESC[C@@H]1C[C@H](C)OC2(O1)[C@@H]1C=C[C@@H](OC1)[C@H](O)[C@@H]2O
InChIInChI=1S/C13H20O5/c1-7-5-8(2)18-13(17-7)9-3-4-10(16-6-9)11(14)12(13)15/h3-4,7-12,14-15H,5-6H2,1-2H3/t7-,8+,9-,10-,11+,12+,13?/m1/s1
InChIKeyNHAKYLVYKLUHBP-BPZKJEGPSA-N
MW256.30 g/mol
LogP0.20
Rot. Bonds

About (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol

(1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol (PubChem CID 134878351) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol.

Molecular Properties

Compound Name(1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol
PubChem CID134878351
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name(1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol
SMILESC[C@@H]1C[C@H](C)OC2(O1)[C@@H]1C=C[C@@H](OC1)[C@H](O)[C@@H]2O
InChIInChI=1S/C13H20O5/c1-7-5-8(2)18-13(17-7)9-3-4-10(16-6-9)11(14)12(13)15/h3-4,7-12,14-15H,5-6H2,1-2H3/t7-,8+,9-,10-,11+,12+,13?/m1/s1
InChIKeyNHAKYLVYKLUHBP-BPZKJEGPSA-N
XLogP0.20
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol?
The IUPAC name of (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol (CID 134878351) is (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol.
What is the SMILES notation for (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol?
The canonical SMILES for (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol is C[C@@H]1C[C@H](C)OC2(O1)[C@@H]1C=C[C@@H](OC1)[C@H](O)[C@@H]2O.
What is the InChIKey of (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol?
The InChIKey is NHAKYLVYKLUHBP-BPZKJEGPSA-N. The full InChI is InChI=1S/C13H20O5/c1-7-5-8(2)18-13(17-7)9-3-4-10(16-6-9)11(14)12(13)15/h3-4,7-12,14-15H,5-6H2,1-2H3/t7-,8+,9-,10-,11+,12+,13?/m1/s1.
What are the key properties of (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol?
(1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol has a molecular weight of 256.30 g/mol, XLogP of 0.20, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'S,4S,4'R,5'R,6R)-4,6-dimethylspiro[1,3-dioxane-2,2'-6-oxabicyclo[3.2.2]non-8-ene]-3',4'-diol is sourced from PubChem (CID 134878351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).