spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one

C17H14O4 — CID 176765705

IUPACspiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one
SMILESO=C1OC2(CC3CCC2O3)Oc2ccc3ccccc3c21
InChIInChI=1S/C17H14O4/c18-16-15-12-4-2-1-3-10(12)5-7-13(15)20-17(21-16)9-11-6-8-14(17)19-11/h1-5,7,11,14H,6,8-9H2
InChIKeyXTEARSRNTRWEMP-UHFFFAOYSA-N
MW282.29 g/mol
LogP3.04
Rot. Bonds

About spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one

spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one (PubChem CID 176765705) has the molecular formula C17H14O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one.

Molecular Properties

Compound Namespiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one
PubChem CID176765705
Molecular FormulaC17H14O4
Molecular Weight282.29 g/mol
Exact Mass282.09
IUPAC Namespiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one
SMILESO=C1OC2(CC3CCC2O3)Oc2ccc3ccccc3c21
InChIInChI=1S/C17H14O4/c18-16-15-12-4-2-1-3-10(12)5-7-13(15)20-17(21-16)9-11-6-8-14(17)19-11/h1-5,7,11,14H,6,8-9H2
InChIKeyXTEARSRNTRWEMP-UHFFFAOYSA-N
XLogP3.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one with MolForge

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

Launch Full Analysis

Related Compounds

3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
(3R)-3-hydroxy-3-(trifluoromethyl)-2H-benzo[f]chromen-1-one
CID 830125
spiro[2H-benzo[f]chromene-3,4'-piperidine]-1-one
CID 16643166
spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]
CID 86254199
(2R)-2-hydroxy-2-phenylbenzo[e][1]benzofuran-1-one
CID 139042115
2-hydroxy-2-naphthalen-2-ylbenzo[e][1]benzofuran-1-one
CID 122383805
(2-methyl-1-oxobenzo[e][1]benzofuran-2-yl) acetate
CID 102165607
14-(3-ethylcyclopentyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene-13,15-dione
CID 146221041
14-(2-ethylcyclopentyl)-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene-13,15-dione
CID 146221039
(14R,15R)-14,15-diphenyl-12,17-dioxapentacyclo[16.8.0.02,11.03,8.021,26]hexacosa-1(18),2(11),3,5,7,9,19,21,23,25-decaene-13,16-dione
CID 11477920
14-propan-2-yl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 130249976
spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]
CID 16719393

Frequently Asked Questions

What is the IUPAC name of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one?
The IUPAC name of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one (CID 176765705) is spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one.
What is the SMILES notation for spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one?
The canonical SMILES for spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one is O=C1OC2(CC3CCC2O3)Oc2ccc3ccccc3c21.
What is the InChIKey of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one?
The InChIKey is XTEARSRNTRWEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c18-16-15-12-4-2-1-3-10(12)5-7-13(15)20-17(21-16)9-11-6-8-14(17)19-11/h1-5,7,11,14H,6,8-9H2.
What are the key properties of spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one?
spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one has a molecular weight of 282.29 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[7-oxabicyclo[2.2.1]heptane-2,3'-benzo[f][1,3]benzodioxine]-1'-one is sourced from PubChem (CID 176765705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).