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

C16H26O5 — CID 70805836

IUPAC(1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
SMILESCCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C(=O)O)OCC(C)(C)CO3
InChIInChI=1S/C16H26O5/c1-4-19-12-5-10-6-16(7-11(10)13(12)14(17)18)20-8-15(2,3)9-21-16/h10-13H,4-9H2,1-3H3,(H,17,18)/t10-,11+,12-,13-/m1/s1
InChIKeyKOVFNFKOGFQQNV-YVECIDJPSA-N
MW298.38 g/mol
LogP2.29
Rot. Bonds3

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

(1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid (PubChem CID 70805836) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid.

Molecular Properties

Compound Name(1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
PubChem CID70805836
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Name(1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid
SMILESCCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C(=O)O)OCC(C)(C)CO3
InChIInChI=1S/C16H26O5/c1-4-19-12-5-10-6-16(7-11(10)13(12)14(17)18)20-8-15(2,3)9-21-16/h10-13H,4-9H2,1-3H3,(H,17,18)/t10-,11+,12-,13-/m1/s1
InChIKeyKOVFNFKOGFQQNV-YVECIDJPSA-N
XLogP2.29
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The IUPAC name of (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid (CID 70805836) is (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid.
What is the SMILES notation for (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The canonical SMILES for (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid is CCO[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1C(=O)O)OCC(C)(C)CO3.
What is the InChIKey of (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
The InChIKey is KOVFNFKOGFQQNV-YVECIDJPSA-N. The full InChI is InChI=1S/C16H26O5/c1-4-19-12-5-10-6-16(7-11(10)13(12)14(17)18)20-8-15(2,3)9-21-16/h10-13H,4-9H2,1-3H3,(H,17,18)/t10-,11+,12-,13-/m1/s1.
What are the key properties of (1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid?
(1'R,2'R,3'aR,6'aS)-2'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 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'-ethoxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-carboxylic acid is sourced from PubChem (CID 70805836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).