spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one

C9H12O3 — CID 58040887

IUPACspiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one
SMILESO=C1OCC2(CC3CCC2C3)O1
InChIInChI=1S/C9H12O3/c10-8-11-5-9(12-8)4-6-1-2-7(9)3-6/h6-7H,1-5H2
InChIKeyQQNQVTOGKXUSKO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.71
Rot. Bonds

About spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one

spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one (PubChem CID 58040887) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one.

Molecular Properties

Compound Namespiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one
PubChem CID58040887
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namespiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one
SMILESO=C1OCC2(CC3CCC2C3)O1
InChIInChI=1S/C9H12O3/c10-8-11-5-9(12-8)4-6-1-2-7(9)3-6/h6-7H,1-5H2
InChIKeyQQNQVTOGKXUSKO-UHFFFAOYSA-N
XLogP1.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.71
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-4,2'-bicyclo[2.2.1]heptane]-2-one?
The IUPAC name of spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one (CID 58040887) is spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one.
What is the SMILES notation for spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one?
The canonical SMILES for spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one is O=C1OCC2(CC3CCC2C3)O1.
What is the InChIKey of spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one?
The InChIKey is QQNQVTOGKXUSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c10-8-11-5-9(12-8)4-6-1-2-7(9)3-6/h6-7H,1-5H2.
What are the key properties of spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one?
spiro[1,3-dioxolane-4,2'-bicyclo[2.2.1]heptane]-2-one has a molecular weight of 168.19 g/mol, XLogP of 1.71, 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-4,2'-bicyclo[2.2.1]heptane]-2-one is sourced from PubChem (CID 58040887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).