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

C15H24O4 — CID 89113906

IUPAC(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C15H24O4/c1-14(2)8-18-15(19-9-14)5-10-4-13(17-3)12(7-16)11(10)6-15/h7,10-13H,4-6,8-9H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyKPPJIJIXADAGDO-YVECIDJPSA-N
MW268.35 g/mol
LogP2.02
Rot. Bonds2

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

(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (PubChem CID 89113906) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
PubChem CID89113906
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde
SMILESCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C=O)OCC(C)(C)CO3
InChIInChI=1S/C15H24O4/c1-14(2)8-18-15(19-9-14)5-10-4-13(17-3)12(7-16)11(10)6-15/h7,10-13H,4-6,8-9H2,1-3H3/t10-,11+,12-,13-/m1/s1
InChIKeyKPPJIJIXADAGDO-YVECIDJPSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde (CID 89113906) is (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is CO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C=O)OCC(C)(C)CO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
The InChIKey is KPPJIJIXADAGDO-YVECIDJPSA-N. The full InChI is InChI=1S/C15H24O4/c1-14(2)8-18-15(19-9-14)5-10-4-13(17-3)12(7-16)11(10)6-15/h7,10-13H,4-6,8-9H2,1-3H3/t10-,11+,12-,13-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde?
(1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde has a molecular weight of 268.35 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,2'R,3'aR,6'aS)-2'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carbaldehyde is sourced from PubChem (CID 89113906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).