Structural Complex
Chemical ID: 9CG
IUPAC Name: 1H,3H-naphtho[1,8-cd]pyran-1-one
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCc2cccc3cccc1c23
InChI: InChI=1S/C12H8O2/c13-12-10-6-2-4-8-3-1-5-9(7-14-12)11(8)10/h1-6H,7H2
InChI Key: UKOVZLWSUZKTRL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C12 H8 O2
Molecular weight: 184.191
Hydrogen Bond Acceptor: 2
Hydrogen Bond Donor: 0
Rotatable Bonds: 0
Heavy Atoms: 14
Systematic name
Program Version Descriptor
ACDLabs 12.01 1H,3H-naphtho[1,8-cd]pyran-1-one
OpenEye OEToolkits 2.0.6 3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 c1ccc3C(=O)OCc2c3c1ccc2
InChI InChI 1.03 InChI=1S/C12H8O2/c13-12-10-6-2-4-8-3-1-5-9(7-14-12)11(8)10/h1-6H,7H2
InChIKey InChI 1.03 UKOVZLWSUZKTRL-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 O=C1OCc2cccc3cccc1c23
SMILES CACTVS 3.385 O=C1OCc2cccc3cccc1c23
SMILES_CANONICAL OpenEye OEToolkits 2.0.6 c1cc2cccc3c2c(c1)COC3=O
SMILES OpenEye OEToolkits 2.0.6 c1cc2cccc3c2c(c1)COC3=O
Chemical Database Mapping
Database Reference ID
PubChem 223824
ZINC ZINC000000247810
SureChEMBL SCHEMBL15242520
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