spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one

C12H18O3 — CID 559652

IUPACspiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
SMILESO=C1CCCCC2C1CCC21OCCO1
InChIInChI=1S/C12H18O3/c13-11-4-2-1-3-10-9(11)5-6-12(10)14-7-8-15-12/h9-10H,1-8H2
InChIKeyPULIUTPDGDNLNP-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.90
Rot. Bonds

About spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one

spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one (PubChem CID 559652) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one.

Molecular Properties

Compound Namespiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
PubChem CID559652
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namespiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one
SMILESO=C1CCCCC2C1CCC21OCCO1
InChIInChI=1S/C12H18O3/c13-11-4-2-1-3-10-9(11)5-6-12(10)14-7-8-15-12/h9-10H,1-8H2
InChIKeyPULIUTPDGDNLNP-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
The IUPAC name of spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one (CID 559652) is spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one.
What is the SMILES notation for spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
The canonical SMILES for spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one is O=C1CCCCC2C1CCC21OCCO1.
What is the InChIKey of spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
The InChIKey is PULIUTPDGDNLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c13-11-4-2-1-3-10-9(11)5-6-12(10)14-7-8-15-12/h9-10H,1-8H2.
What are the key properties of spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one?
spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one has a molecular weight of 210.27 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-dioxolane-2,1'-2,3,3a,5,6,7,8,8a-octahydroazulene]-4'-one is sourced from PubChem (CID 559652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).