spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one

C15H18O3 — CID 172559881

IUPACspiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
SMILESO=C1OC2(CCCCCCC2)Oc2ccccc21
InChIInChI=1S/C15H18O3/c16-14-12-8-4-5-9-13(12)17-15(18-14)10-6-2-1-3-7-11-15/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyLCSMCMLLQZRSCT-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.68
Rot. Bonds

About spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one

spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one (PubChem CID 172559881) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one.

Molecular Properties

Compound Namespiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
PubChem CID172559881
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namespiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one
SMILESO=C1OC2(CCCCCCC2)Oc2ccccc21
InChIInChI=1S/C15H18O3/c16-14-12-8-4-5-9-13(12)17-15(18-14)10-6-2-1-3-7-11-15/h4-5,8-9H,1-3,6-7,10-11H2
InChIKeyLCSMCMLLQZRSCT-UHFFFAOYSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one?
The IUPAC name of spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one (CID 172559881) is spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one.
What is the SMILES notation for spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one?
The canonical SMILES for spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one is O=C1OC2(CCCCCCC2)Oc2ccccc21.
What is the InChIKey of spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one?
The InChIKey is LCSMCMLLQZRSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c16-14-12-8-4-5-9-13(12)17-15(18-14)10-6-2-1-3-7-11-15/h4-5,8-9H,1-3,6-7,10-11H2.
What are the key properties of spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one?
spiro[1,3-benzodioxine-2,1'-cyclooctane]-4-one has a molecular weight of 246.31 g/mol, XLogP of 3.68, 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-2,1'-cyclooctane]-4-one is sourced from PubChem (CID 172559881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).