85D

(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

Created:	2017-01-05
Last modified:	2017-04-12

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2 entries where 85D is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	26
Chiral Atom Count	2
Bond Count	27
Aromatic Bond Count	0

2D diagram of 85D

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Chemical Component Summary
Name	(1S,5R)-2-(bromomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
Systematic Name (OpenEye OEToolkits)	(1~{S},5~{R})-2-(bromomethyl)-6,6-dimethyl-bicyclo[3.1.1]hept-2-ene
Formula	C₁₀ H₁₅ Br
Molecular Weight	215.13
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C2C1C(C)(C)C(C1)C(CBr)=C2
SMILES	CACTVS	3.385	CC1(C)[CH]2CC=C(CBr)[CH]1C2
SMILES	OpenEye OEToolkits	2.0.6	CC1(C2CC=C(C1C2)CBr)C
Canonical SMILES	CACTVS	3.385	CC1(C)[C@@H]2CC=C(CBr)[C@H]1C2
Canonical SMILES	OpenEye OEToolkits	2.0.6	CC1([C@@H]2CC=C([C@H]1C2)CBr)C
InChI	InChI	1.03	InChI=1S/C10H15Br/c1-10(2)8-4-3-7(6-11)9(10)5-8/h3,8-9H,4-6H2,1-2H3/t8-,9-/m1/s1
InChIKey	InChI	1.03	SNAIDRDMHGKCAX-RKDXNWHRSA-N

Related Resource References

Resource Name	Reference
PubChem	95565527

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