[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate

C12H18O6 — CID 67896935

IUPAC[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C12H18O6/c1-15-11(14)18-10-8-6-12(16-2-3-17-12)5-7(8)4-9(10)13/h7-10,13H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
InChIKeyXEMWLJUNTYXAMW-UTINFBMNSA-N
MW258.27 g/mol
LogP0.67
Rot. Bonds1

About [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate

[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate (PubChem CID 67896935) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate.

Molecular Properties

Compound Name[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate
PubChem CID67896935
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3
InChIInChI=1S/C12H18O6/c1-15-11(14)18-10-8-6-12(16-2-3-17-12)5-7(8)4-9(10)13/h7-10,13H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1
InChIKeyXEMWLJUNTYXAMW-UTINFBMNSA-N
XLogP0.67
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate?
The IUPAC name of [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate (CID 67896935) is [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate.
What is the SMILES notation for [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate?
The canonical SMILES for [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate is COC(=O)O[C@@H]1[C@H]2CC3(C[C@H]2C[C@H]1O)OCCO3.
What is the InChIKey of [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate?
The InChIKey is XEMWLJUNTYXAMW-UTINFBMNSA-N. The full InChI is InChI=1S/C12H18O6/c1-15-11(14)18-10-8-6-12(16-2-3-17-12)5-7(8)4-9(10)13/h7-10,13H,2-6H2,1H3/t7-,8+,9-,10-/m1/s1.
What are the key properties of [(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate?
[(1'R,2'R,3'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate has a molecular weight of 258.27 g/mol, XLogP of 0.67, 1 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'aR,6'aS)-2'-hydroxyspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl] methyl carbonate is sourced from PubChem (CID 67896935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).