[(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

C15H26O3 — CID 58025209

IUPAC[(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
SMILESC[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(C)CO3
InChIInChI=1S/C15H26O3/c1-10-4-11-5-15(6-12(11)13(10)7-16)17-8-14(2,3)9-18-15/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyKREPOTSOTSFIFJ-NDBYEHHHSA-N
MW254.37 g/mol
LogP2.43
Rot. Bonds1

About [(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

[(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 (PubChem CID 58025209) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58025209
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(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
SMILESC[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(C)CO3
InChIInChI=1S/C15H26O3/c1-10-4-11-5-15(6-12(11)13(10)7-16)17-8-14(2,3)9-18-15/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+/m1/s1
InChIKeyKREPOTSOTSFIFJ-NDBYEHHHSA-N
XLogP2.43
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@@H]1C[C@@H]2CC3(C[C@@H]2[C@H]1CO)OCC(C)(C)CO3.
What is the InChIKey of [(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?
The InChIKey is KREPOTSOTSFIFJ-NDBYEHHHSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-4-11-5-15(6-12(11)13(10)7-16)17-8-14(2,3)9-18-15/h10-13,16H,4-9H2,1-3H3/t10-,11-,12+,13+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 254.37 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58025209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).