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

C14H24O4 — CID 59531233

IUPAC(1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol
SMILESC[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(O)CO3
InChIInChI=1S/C14H24O4/c1-9-3-10-4-14(5-11(10)12(9)6-15)17-7-13(2,16)8-18-14/h9-12,15-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13?,14?/m1/s1
InChIKeyCVMYEHHDUSQUOZ-NXAPOWPLSA-N
MW256.34 g/mol
LogP1.15
Rot. Bonds1

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

(1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol (PubChem CID 59531233) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol.

Molecular Properties

Compound Name(1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol
PubChem CID59531233
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Name(1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol
SMILESC[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(O)CO3
InChIInChI=1S/C14H24O4/c1-9-3-10-4-14(5-11(10)12(9)6-15)17-7-13(2,16)8-18-14/h9-12,15-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13?,14?/m1/s1
InChIKeyCVMYEHHDUSQUOZ-NXAPOWPLSA-N
XLogP1.15
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol?
The IUPAC name of (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol (CID 59531233) is (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol.
What is the SMILES notation for (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol?
The canonical SMILES for (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol is C[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(O)CO3.
What is the InChIKey of (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol?
The InChIKey is CVMYEHHDUSQUOZ-NXAPOWPLSA-N. The full InChI is InChI=1S/C14H24O4/c1-9-3-10-4-14(5-11(10)12(9)6-15)17-7-13(2,16)8-18-14/h9-12,15-16H,3-8H2,1-2H3/t9-,10-,11+,12+,13?,14?/m1/s1.
What are the key properties of (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol?
(1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol has a molecular weight of 256.34 g/mol, XLogP of 1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'R,3'aR,6'aS)-1'-(hydroxymethyl)-2',5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-5-ol is sourced from PubChem (CID 59531233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).