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

C14H14O3 — CID 176765964

IUPACspiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one
SMILESO=C1OC2(CC3CCC2C3)Oc2ccccc21
InChIInChI=1S/C14H14O3/c15-13-11-3-1-2-4-12(11)16-14(17-13)8-9-5-6-10(14)7-9/h1-4,9-10H,5-8H2
InChIKeyGIAZMMKCFNGRTK-UHFFFAOYSA-N
MW230.26 g/mol
LogP2.75
Rot. Bonds

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

spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one (PubChem CID 176765964) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one.

Molecular Properties

Compound Namespiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one
PubChem CID176765964
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namespiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one
SMILESO=C1OC2(CC3CCC2C3)Oc2ccccc21
InChIInChI=1S/C14H14O3/c15-13-11-3-1-2-4-12(11)16-14(17-13)8-9-5-6-10(14)7-9/h1-4,9-10H,5-8H2
InChIKeyGIAZMMKCFNGRTK-UHFFFAOYSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
The IUPAC name of spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one (CID 176765964) is spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one.
What is the SMILES notation for spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
The canonical SMILES for spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one is O=C1OC2(CC3CCC2C3)Oc2ccccc21.
What is the InChIKey of spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
The InChIKey is GIAZMMKCFNGRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c15-13-11-3-1-2-4-12(11)16-14(17-13)8-9-5-6-10(14)7-9/h1-4,9-10H,5-8H2.
What are the key properties of spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one?
spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one has a molecular weight of 230.26 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,3-benzodioxine-2,2'-bicyclo[2.2.1]heptane]-4-one is sourced from PubChem (CID 176765964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).