spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate

C12H18O4 — CID 19782759

IUPACspiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate
SMILESCC(=O)OC1CCC2CC3(CC21)OCCO3
InChIInChI=1S/C12H18O4/c1-8(13)16-11-3-2-9-6-12(7-10(9)11)14-4-5-15-12/h9-11H,2-7H2,1H3
InChIKeyLAXDEYSRFMQXHJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.48
Rot. Bonds1

About spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate

spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate (PubChem CID 19782759) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate
PubChem CID19782759
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namespiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate
SMILESCC(=O)OC1CCC2CC3(CC21)OCCO3
InChIInChI=1S/C12H18O4/c1-8(13)16-11-3-2-9-6-12(7-10(9)11)14-4-5-15-12/h9-11H,2-7H2,1H3
InChIKeyLAXDEYSRFMQXHJ-UHFFFAOYSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate?
The IUPAC name of spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate (CID 19782759) is spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate.
What is the SMILES notation for spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate?
The canonical SMILES for spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate is CC(=O)OC1CCC2CC3(CC21)OCCO3.
What is the InChIKey of spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate?
The InChIKey is LAXDEYSRFMQXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(13)16-11-3-2-9-6-12(7-10(9)11)14-4-5-15-12/h9-11H,2-7H2,1H3.
What are the key properties of spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate?
spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate has a molecular weight of 226.27 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,5'-2,3,3a,4,6,6a-hexahydro-1H-pentalene]-1'-yl acetate is sourced from PubChem (CID 19782759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).