[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate

C16H26O6 — CID 67897350

IUPAC[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C16H26O6/c1-4-19-14(18)22-13-11-7-16(6-10(11)5-12(13)17)20-8-15(2,3)9-21-16/h10-13,17H,4-9H2,1-3H3/t10-,11+,12+,13+/m0/s1
InChIKeyDQUULYINOFKBDO-UMSGYPCISA-N
MW314.38 g/mol
LogP2.09
Rot. Bonds2

About [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate

[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate (PubChem CID 67897350) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate.

Molecular Properties

Compound Name[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate
PubChem CID67897350
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate
SMILESCCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCC(C)(C)CO3
InChIInChI=1S/C16H26O6/c1-4-19-14(18)22-13-11-7-16(6-10(11)5-12(13)17)20-8-15(2,3)9-21-16/h10-13,17H,4-9H2,1-3H3/t10-,11+,12+,13+/m0/s1
InChIKeyDQUULYINOFKBDO-UMSGYPCISA-N
XLogP2.09
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate?
The IUPAC name of [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate (CID 67897350) is [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate.
What is the SMILES notation for [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate?
The canonical SMILES for [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate is CCOC(=O)O[C@@H]1[C@@H]2CC3(C[C@@H]2C[C@H]1O)OCC(C)(C)CO3.
What is the InChIKey of [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate?
The InChIKey is DQUULYINOFKBDO-UMSGYPCISA-N. The full InChI is InChI=1S/C16H26O6/c1-4-19-14(18)22-13-11-7-16(6-10(11)5-12(13)17)20-8-15(2,3)9-21-16/h10-13,17H,4-9H2,1-3H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate?
[(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate has a molecular weight of 314.38 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'R,2'R,3'aS,6'aR)-2'-hydroxy-5,5-dimethylspiro[1,3-dioxane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] ethyl carbonate is sourced from PubChem (CID 67897350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).