W9Q

(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid

Created:	2023-05-09
Last modified:	2023-06-14

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1 entries where W9Q is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	37
Chiral Atom Count	6
Bond Count	40
Aromatic Bond Count	6

2D diagram of W9Q

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Chemical Component Summary
Name	(3aR,4R,5R,6S,7R,7aR)-3-(4-chlorophenyl)-6-methyl-3a,4,5,6,7,7a-hexahydro-4,7-methano-1,2-benzoxazole-5-carboxylic acid
Systematic Name (OpenEye OEToolkits)	(1~{R},2~{R},6~{R},7~{R},8~{R},9~{S})-5-(4-chlorophenyl)-9-methyl-3-oxa-4-azatricyclo[5.2.1.0^{2,6}]dec-4-ene-8-carboxylic acid
Formula	C₁₆ H₁₆ Cl N O₃
Molecular Weight	305.756
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1C2CC(C1C)C1ON=C(C21)c1ccc(Cl)cc1
SMILES	CACTVS	3.385	C[CH]1[CH]2C[CH]([CH]1C(O)=O)[CH]3[CH]2ON=C3c4ccc(Cl)cc4
SMILES	OpenEye OEToolkits	2.0.7	CC1C2CC(C1C(=O)O)C3C2ON=C3c4ccc(cc4)Cl
Canonical SMILES	CACTVS	3.385	C[C@H]1[C@H]2C[C@@H]([C@@H]1C(O)=O)[C@H]3[C@@H]2ON=C3c4ccc(Cl)cc4
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H]1[C@H]2C[C@@H]([C@@H]1C(=O)O)[C@H]3[C@@H]2ON=C3c4ccc(cc4)Cl
InChI	InChI	1.06	InChI=1S/C16H16ClNO3/c1-7-10-6-11(12(7)16(19)20)13-14(18-21-15(10)13)8-2-4-9(17)5-3-8/h2-5,7,10-13,15H,6H2,1H3,(H,19,20)/t7-,10+,11-,12+,13+,15+/m0/s1
InChIKey	InChI	1.06	DIXBEPXHIWBAHY-APLPMICTSA-N

Related Resource References

Resource Name	Reference
PubChem	168451723

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